2-[2-[benzyl-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide

C28H27N3O3S2 — CID 2420287

IUPAC2-[2-[benzyl-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
SMILESCOc1ccc(-c2nc(N(Cc3ccccc3)C(=O)CSCC(=O)Nc3ccccc3)sc2C)cc1
InChIInChI=1S/C28H27N3O3S2/c1-20-27(22-13-15-24(34-2)16-14-22)30-28(36-20)31(17-21-9-5-3-6-10-21)26(33)19-35-18-25(32)29-23-11-7-4-8-12-23/h3-16H,17-19H2,1-2H3,(H,29,32)
InChIKeyUQICGPQRBOUINN-UHFFFAOYSA-N
MW517.68 g/mol
LogP6.03
Rot. Bonds10

About 2-[2-[benzyl-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide

2-[2-[benzyl-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide (PubChem CID 2420287) has the molecular formula C28H27N3O3S2 and a molecular weight of 517.68 g/mol. Its IUPAC name is 2-[2-[benzyl-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-[benzyl-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
PubChem CID2420287
Molecular FormulaC28H27N3O3S2
Molecular Weight517.68 g/mol
Exact Mass517.15
IUPAC Name2-[2-[benzyl-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
SMILESCOc1ccc(-c2nc(N(Cc3ccccc3)C(=O)CSCC(=O)Nc3ccccc3)sc2C)cc1
InChIInChI=1S/C28H27N3O3S2/c1-20-27(22-13-15-24(34-2)16-14-22)30-28(36-20)31(17-21-9-5-3-6-10-21)26(33)19-35-18-25(32)29-23-11-7-4-8-12-23/h3-16H,17-19H2,1-2H3,(H,29,32)
InChIKeyUQICGPQRBOUINN-UHFFFAOYSA-N
XLogP6.03
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.68
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-piperidin-1-ium-1-ylacetamide
CID 2332200
2-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 1333647
2-[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 31306223
N-(1,3-benzothiazol-2-yl)-N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320942
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-N-prop-2-enylbenzamide
CID 4044271
2-[2-[benzyl(ethyl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 39076015
2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylacetic acid
CID 787659
N-(4-ethoxyphenyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 2194632
N-benzyl-N-[5-(4-methoxyphenyl)-4-methyl-1,3-thiazol-2-yl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135537965
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetamide
CID 4151155
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 52893645
2-[(2-benzylsulfanylacetyl)-methylamino]-N-(4-methoxyphenyl)acetamide
CID 9438577

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[2-[benzyl-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide (CID 2420287) is 2-[2-[benzyl-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[2-[benzyl-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[2-[benzyl-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide is COc1ccc(-c2nc(N(Cc3ccccc3)C(=O)CSCC(=O)Nc3ccccc3)sc2C)cc1.
What is the InChIKey of 2-[2-[benzyl-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide?
The InChIKey is UQICGPQRBOUINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S2/c1-20-27(22-13-15-24(34-2)16-14-22)30-28(36-20)31(17-21-9-5-3-6-10-21)26(33)19-35-18-25(32)29-23-11-7-4-8-12-23/h3-16H,17-19H2,1-2H3,(H,29,32).
What are the key properties of 2-[2-[benzyl-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide?
2-[2-[benzyl-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide has a molecular weight of 517.68 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 2420287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).