N-(3-cyclopentyl-1-piperidin-3-ylpropyl)-2-[4-(4,5-dimethoxypyrimidin-2-yl)phenyl]sulfanylacetamide

C27H38N4O3S — CID 22257912

IUPACN-(3-cyclopentyl-1-piperidin-3-ylpropyl)-2-[4-(4,5-dimethoxypyrimidin-2-yl)phenyl]sulfanylacetamide
SMILESCOc1cnc(-c2ccc(SCC(=O)NC(CCC3CCCC3)C3CCCNC3)cc2)nc1OC
InChIInChI=1S/C27H38N4O3S/c1-33-24-17-29-26(31-27(24)34-2)20-10-12-22(13-11-20)35-18-25(32)30-23(21-8-5-15-28-16-21)14-9-19-6-3-4-7-19/h10-13,17,19,21,23,28H,3-9,14-16,18H2,1-2H3,(H,30,32)
InChIKeyWJPCDYKRCCFCLQ-UHFFFAOYSA-N
MW498.69 g/mol
LogP4.71
Rot. Bonds11

About N-(3-cyclopentyl-1-piperidin-3-ylpropyl)-2-[4-(4,5-dimethoxypyrimidin-2-yl)phenyl]sulfanylacetamide

N-(3-cyclopentyl-1-piperidin-3-ylpropyl)-2-[4-(4,5-dimethoxypyrimidin-2-yl)phenyl]sulfanylacetamide (PubChem CID 22257912) has the molecular formula C27H38N4O3S and a molecular weight of 498.69 g/mol. Its IUPAC name is N-(3-cyclopentyl-1-piperidin-3-ylpropyl)-2-[4-(4,5-dimethoxypyrimidin-2-yl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyclopentyl-1-piperidin-3-ylpropyl)-2-[4-(4,5-dimethoxypyrimidin-2-yl)phenyl]sulfanylacetamide
PubChem CID22257912
Molecular FormulaC27H38N4O3S
Molecular Weight498.69 g/mol
Exact Mass498.27
IUPAC NameN-(3-cyclopentyl-1-piperidin-3-ylpropyl)-2-[4-(4,5-dimethoxypyrimidin-2-yl)phenyl]sulfanylacetamide
SMILESCOc1cnc(-c2ccc(SCC(=O)NC(CCC3CCCC3)C3CCCNC3)cc2)nc1OC
InChIInChI=1S/C27H38N4O3S/c1-33-24-17-29-26(31-27(24)34-2)20-10-12-22(13-11-20)35-18-25(32)30-23(21-8-5-15-28-16-21)14-9-19-6-3-4-7-19/h10-13,17,19,21,23,28H,3-9,14-16,18H2,1-2H3,(H,30,32)
InChIKeyWJPCDYKRCCFCLQ-UHFFFAOYSA-N
XLogP4.71
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.69
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(3-cyclopentyl-1-piperidin-3-ylpropyl)-2-[4-(4,5-dimethoxypyrimidin-2-yl)phenyl]sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methoxyphenyl)sulfanyl-N-piperidin-3-ylacetamide;hydrochloride
CID 119428950
N-[4-(4-chlorophenyl)-2-oxo-1-piperidin-3-ylbutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide
CID 22257924
3-(4-methoxyphenyl)sulfanyl-N-piperidin-3-ylpropanamide
CID 119424304
2-(4-chlorophenyl)sulfanyl-N-piperidin-3-ylacetamide
CID 119427074
N-cycloheptyl-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992638
2-(4-methoxyphenyl)-N-(1-piperidin-3-ylethyl)acetamide;hydrochloride
CID 119473969
2-(4-methoxyphenyl)-5-(piperidin-3-ylmethoxy)pyrimidine
CID 117230974
3-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-N-(piperidin-3-ylmethyl)propanamide
CID 22257935
2-(3,4-dimethoxyphenyl)-N-(1-piperidin-3-ylethyl)acetamide;hydrochloride
CID 119474033
3-piperidin-3-yl-N-(2,3,4-trimethoxyphenyl)butanamide
CID 119761607
N-[2-(1,3-benzodioxol-5-yl)-1-piperidin-3-ylethyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]oxyacetamide
CID 22257893
5-[2-(2-cyclohexylethylamino)-4-methyl-1,3-thiazol-5-yl]-2-methoxy-N-piperidin-3-ylbenzenesulfinamide
CID 154644813

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopentyl-1-piperidin-3-ylpropyl)-2-[4-(4,5-dimethoxypyrimidin-2-yl)phenyl]sulfanylacetamide?
The IUPAC name of N-(3-cyclopentyl-1-piperidin-3-ylpropyl)-2-[4-(4,5-dimethoxypyrimidin-2-yl)phenyl]sulfanylacetamide (CID 22257912) is N-(3-cyclopentyl-1-piperidin-3-ylpropyl)-2-[4-(4,5-dimethoxypyrimidin-2-yl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(3-cyclopentyl-1-piperidin-3-ylpropyl)-2-[4-(4,5-dimethoxypyrimidin-2-yl)phenyl]sulfanylacetamide?
The canonical SMILES for N-(3-cyclopentyl-1-piperidin-3-ylpropyl)-2-[4-(4,5-dimethoxypyrimidin-2-yl)phenyl]sulfanylacetamide is COc1cnc(-c2ccc(SCC(=O)NC(CCC3CCCC3)C3CCCNC3)cc2)nc1OC.
What is the InChIKey of N-(3-cyclopentyl-1-piperidin-3-ylpropyl)-2-[4-(4,5-dimethoxypyrimidin-2-yl)phenyl]sulfanylacetamide?
The InChIKey is WJPCDYKRCCFCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3S/c1-33-24-17-29-26(31-27(24)34-2)20-10-12-22(13-11-20)35-18-25(32)30-23(21-8-5-15-28-16-21)14-9-19-6-3-4-7-19/h10-13,17,19,21,23,28H,3-9,14-16,18H2,1-2H3,(H,30,32).
What are the key properties of N-(3-cyclopentyl-1-piperidin-3-ylpropyl)-2-[4-(4,5-dimethoxypyrimidin-2-yl)phenyl]sulfanylacetamide?
N-(3-cyclopentyl-1-piperidin-3-ylpropyl)-2-[4-(4,5-dimethoxypyrimidin-2-yl)phenyl]sulfanylacetamide has a molecular weight of 498.69 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopentyl-1-piperidin-3-ylpropyl)-2-[4-(4,5-dimethoxypyrimidin-2-yl)phenyl]sulfanylacetamide is sourced from PubChem (CID 22257912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).