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Chemical ID: 6007183

CCOCCCN(CC(=O)Nc1nc(cs1)C)C(=O)c2ccc(cc2)C(C)(C)C

Chemical ID:

6007183

Name [?]:

N-(3-ethoxypropyl)-N-[(4-methylthiazol-2-yl)carbamoylmethyl]-4-tert-butyl-benzamide

SMILES [?]:

CCOCCCN(CC(=O)Nc1nc(cs1)C)C(=O)c2ccc(cc2)C(C)(C)C

InChi [?]:

InChI=1/C22H31N3O3S/c1-6-28-13-7-12-25(14-19(26)24-21-23-16(2)15-29-21)20(27)17-8-10-18(11-9-17)22(3,4)5/h8-11,15H,6-7,12-14H2,1-5H3,(H,23,24,26)

InChi Info:

AuxInfo=1/1/N:1,17,27,28,29,2,5,21,25,22,24,6,4,8,15,14,20,23,9,18,12,26,13,11,7,10,19,3,16/E:(3,4,5)(8,9)(10,11)/rA:29nCCOCCCNCCONCNCCSCCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s14;s7;d18;s18;s20;d21;s22;d23;d20s24;s23;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₃₁N₃O₃S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7699
Area:	676.349
Solvation:	-5.13877
Coulombic:	-51.5702

Bond Count [?]

All:	30
Single:	23
Double:	7
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	417.566
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.84
LogP (Chemaxon):	3.56

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