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Chemical ID: 3856090

COc1ccc(cc1)c2csc(n2)N(CCCN3CCOCC3)C(=O)c4cccs4

Chemical ID:

3856090

Name [?]:

N-[4-(4-methoxyphenyl)thiazol-2-yl]-N-(3-morpholinopropyl)thiophene-2-carboxamide

SMILES [?]:

COc1ccc(cc1)c2csc(n2)N(CCCN3CCOCC3)C(=O)c4cccs4

InChi [?]:

InChI=1/C22H25N3O3S2/c1-27-18-7-5-17(6-8-18)19-16-30-22(23-19)25(21(26)20-4-2-15-29-20)10-3-9-24-11-13-28-14-12-24/h2,4-8,15-16H,3,9-14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,28,16,27,5,7,4,8,17,15,19,23,20,22,29,10,6,3,9,26,24,12,13,18,14,25,2,21,30,11/E:(5,6)(7,8)(11,12)(13,14)/rA:30nCOCCCCCCCCSCNNCCCNCCOCCCOCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s18s22;s14;d24;s24;d26;s27;d28;s26s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅N₃O₃S₂
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4413
Area:	663.895
Solvation:	-5.15608
Coulombic:	-45.1368

Bond Count [?]

All:	33
Single:	25
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	443.584
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	2.72
LogP (Chemaxon):	3.07

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value