2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide

C27H31N3O2S2 — CID 53103598

IUPAC2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccc(CNC(=O)CC2CCN(C(=O)c3sc(-c4ccc(C)cc4)nc3C)CC2)cc1
InChIInChI=1S/C27H31N3O2S2/c1-18-4-8-22(9-5-18)26-29-19(2)25(34-26)27(32)30-14-12-20(13-15-30)16-24(31)28-17-21-6-10-23(33-3)11-7-21/h4-11,20H,12-17H2,1-3H3,(H,28,31)
InChIKeyVTSAQKUAPQTAMN-UHFFFAOYSA-N
MW493.70 g/mol
LogP5.71
Rot. Bonds7

About 2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide

2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide (PubChem CID 53103598) has the molecular formula C27H31N3O2S2 and a molecular weight of 493.70 g/mol. Its IUPAC name is 2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
PubChem CID53103598
Molecular FormulaC27H31N3O2S2
Molecular Weight493.70 g/mol
Exact Mass493.19
IUPAC Name2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
SMILESCSc1ccc(CNC(=O)CC2CCN(C(=O)c3sc(-c4ccc(C)cc4)nc3C)CC2)cc1
InChIInChI=1S/C27H31N3O2S2/c1-18-4-8-22(9-5-18)26-29-19(2)25(34-26)27(32)30-14-12-20(13-15-30)16-24(31)28-17-21-6-10-23(33-3)11-7-21/h4-11,20H,12-17H2,1-3H3,(H,28,31)
InChIKeyVTSAQKUAPQTAMN-UHFFFAOYSA-N
XLogP5.71
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.70
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-ethylphenyl)methyl]-2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]acetamide
CID 53103705
2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 53010074
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]acetamide
CID 53103572
2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-propylacetamide
CID 53035394
N-butyl-2-[1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]acetamide
CID 53035385
2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 53103700
2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 46330428
2-[1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]acetamide
CID 93061141
2-[1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]acetic acid
CID 119177854
(2S)-N-benzyl-2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]propanamide
CID 95084067
N-[(4-ethylphenyl)methyl]-2-[1-(4-methylbenzoyl)piperidin-4-yl]acetamide
CID 46295096
5-[4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46330813

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The IUPAC name of 2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide (CID 53103598) is 2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The canonical SMILES for 2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide is CSc1ccc(CNC(=O)CC2CCN(C(=O)c3sc(-c4ccc(C)cc4)nc3C)CC2)cc1.
What is the InChIKey of 2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide?
The InChIKey is VTSAQKUAPQTAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S2/c1-18-4-8-22(9-5-18)26-29-19(2)25(34-26)27(32)30-14-12-20(13-15-30)16-24(31)28-17-21-6-10-23(33-3)11-7-21/h4-11,20H,12-17H2,1-3H3,(H,28,31).
What are the key properties of 2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide?
2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide has a molecular weight of 493.70 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-methyl-2-(4-methylphenyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide is sourced from PubChem (CID 53103598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).