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Chemical ID: 5545637

c1ccc(cc1)CCCN2C(=O)CC(SC2=Nc3ccccc3)C(=O)NCCc4ccccc4

Chemical ID:

5545637

Name [?]:

4-oxo-N-phenethyl-2-phenylimino-3-(3-phenylpropyl)-1,3-thiazinane-6-carboxamide

SMILES [?]:

c1ccc(cc1)CCCN2C(=O)CC(SC2=Nc3ccccc3)C(=O)NCCc4ccccc4

InChi [?]:

InChI=1/C28H29N3O2S/c32-26-21-25(27(33)29-19-18-23-13-6-2-7-14-23)34-28(30-24-16-8-3-9-17-24)31(26)20-10-15-22-11-4-1-5-12-22/h1-9,11-14,16-17,25H,10,15,18-21H2,(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,32,21,2,6,31,33,20,22,8,3,5,30,34,7,19,23,28,27,9,13,4,29,18,14,11,24,16,26,17,10,12,25,15/E:(4,5)(6,7)(8,9)(11,12)(13,14)(16,17)/rA:34cCCCCCCCCCNCOCCSCNCCCCCCCONCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;s13;s14;s10s15;w16;s17;s18;d19;s20;d21;d18s22;s14;d24;s24;s26;s27;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₉N₃O₂S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	14.6722
Area:	741.538
Solvation:	-3.86623
Coulombic:	-46.3994

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	471.615
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.39
LogP (Chemaxon):	6.17

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value