N-(5-benzyl-1,3-thiazol-2-yl)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide

C26H29N3O2S2 — CID 16550253

IUPACN-(5-benzyl-1,3-thiazol-2-yl)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide
SMILESO=C(CSc1ccccc1C(=O)Nc1ncc(Cc2ccccc2)s1)NCC1CCCCC1
InChIInChI=1S/C26H29N3O2S2/c30-24(27-16-20-11-5-2-6-12-20)18-32-23-14-8-7-13-22(23)25(31)29-26-28-17-21(33-26)15-19-9-3-1-4-10-19/h1,3-4,7-10,13-14,17,20H,2,5-6,11-12,15-16,18H2,(H,27,30)(H,28,29,31)
InChIKeyQENKBMNVQWIRPE-UHFFFAOYSA-N
MW479.67 g/mol
LogP5.77
Rot. Bonds9

About N-(5-benzyl-1,3-thiazol-2-yl)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide

N-(5-benzyl-1,3-thiazol-2-yl)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide (PubChem CID 16550253) has the molecular formula C26H29N3O2S2 and a molecular weight of 479.67 g/mol. Its IUPAC name is N-(5-benzyl-1,3-thiazol-2-yl)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

Compound NameN-(5-benzyl-1,3-thiazol-2-yl)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide
PubChem CID16550253
Molecular FormulaC26H29N3O2S2
Molecular Weight479.67 g/mol
Exact Mass479.17
IUPAC NameN-(5-benzyl-1,3-thiazol-2-yl)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide
SMILESO=C(CSc1ccccc1C(=O)Nc1ncc(Cc2ccccc2)s1)NCC1CCCCC1
InChIInChI=1S/C26H29N3O2S2/c30-24(27-16-20-11-5-2-6-12-20)18-32-23-14-8-7-13-22(23)25(31)29-26-28-17-21(33-26)15-19-9-3-1-4-10-19/h1,3-4,7-10,13-14,17,20H,2,5-6,11-12,15-16,18H2,(H,27,30)(H,28,29,31)
InChIKeyQENKBMNVQWIRPE-UHFFFAOYSA-N
XLogP5.77
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 26197547
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 30257977
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-pyridin-3-ylbenzamide
CID 51162122
N-(2-aminoethyl)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide
CID 119384780
2-[2-[[(2-chlorobenzoyl)amino]carbamoyl]phenyl]sulfanyl-N-(cyclohexylmethyl)acetamide
CID 55333923
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(furan-3-ylmethyl)benzamide
CID 55838539
4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]butanoic acid
CID 119170730
N-(5-benzyl-1,3-thiazol-2-yl)-2-[(1-phenyltetrazol-5-yl)methylsulfanyl]benzamide
CID 112795860
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-(3,4-dimethylphenyl)benzamide
CID 26915377
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 55887919
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide
CID 55576173
methyl 2-[4-[[2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzoyl]amino]phenoxy]acetate
CID 55725815

Frequently Asked Questions

What is the IUPAC name of N-(5-benzyl-1,3-thiazol-2-yl)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide?
The IUPAC name of N-(5-benzyl-1,3-thiazol-2-yl)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide (CID 16550253) is N-(5-benzyl-1,3-thiazol-2-yl)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide.
What is the SMILES notation for N-(5-benzyl-1,3-thiazol-2-yl)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide?
The canonical SMILES for N-(5-benzyl-1,3-thiazol-2-yl)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide is O=C(CSc1ccccc1C(=O)Nc1ncc(Cc2ccccc2)s1)NCC1CCCCC1.
What is the InChIKey of N-(5-benzyl-1,3-thiazol-2-yl)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide?
The InChIKey is QENKBMNVQWIRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S2/c30-24(27-16-20-11-5-2-6-12-20)18-32-23-14-8-7-13-22(23)25(31)29-26-28-17-21(33-26)15-19-9-3-1-4-10-19/h1,3-4,7-10,13-14,17,20H,2,5-6,11-12,15-16,18H2,(H,27,30)(H,28,29,31).
What are the key properties of N-(5-benzyl-1,3-thiazol-2-yl)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide?
N-(5-benzyl-1,3-thiazol-2-yl)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide has a molecular weight of 479.67 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzyl-1,3-thiazol-2-yl)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 16550253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).