N-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride

C31H38Cl2N4O3S — CID 22266389

IUPACN-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride
SMILESCOc1ccc(-c2cnc(SCC(=O)NC3CCCC3N3CCC(Cc4ccc(Cl)cc4)CC3)nc2)cc1OC.Cl
InChIInChI=1S/C31H37ClN4O3S.ClH/c1-38-28-11-8-23(17-29(28)39-2)24-18-33-31(34-19-24)40-20-30(37)35-26-4-3-5-27(26)36-14-12-22(13-15-36)16-21-6-9-25(32)10-7-21;/h6-11,17-19,22,26-27H,3-5,12-16,20H2,1-2H3,(H,35,37);1H
InChIKeyKABCNHXYOKEYSV-UHFFFAOYSA-N
MW617.64 g/mol
LogP6.32
Rot. Bonds10

About N-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride

N-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride (PubChem CID 22266389) has the molecular formula C31H38Cl2N4O3S and a molecular weight of 617.64 g/mol. Its IUPAC name is N-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride
PubChem CID22266389
Molecular FormulaC31H38Cl2N4O3S
Molecular Weight617.64 g/mol
Exact Mass616.20
IUPAC NameN-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride
SMILESCOc1ccc(-c2cnc(SCC(=O)NC3CCCC3N3CCC(Cc4ccc(Cl)cc4)CC3)nc2)cc1OC.Cl
InChIInChI=1S/C31H37ClN4O3S.ClH/c1-38-28-11-8-23(17-29(28)39-2)24-18-33-31(34-19-24)40-20-30(37)35-26-4-3-5-27(26)36-14-12-22(13-15-36)16-21-6-9-25(32)10-7-21;/h6-11,17-19,22,26-27H,3-5,12-16,20H2,1-2H3,(H,35,37);1H
InChIKeyKABCNHXYOKEYSV-UHFFFAOYSA-N
XLogP6.32
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.64
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride?
The IUPAC name of N-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride (CID 22266389) is N-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride.
What is the SMILES notation for N-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride?
The canonical SMILES for N-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride is COc1ccc(-c2cnc(SCC(=O)NC3CCCC3N3CCC(Cc4ccc(Cl)cc4)CC3)nc2)cc1OC.Cl.
What is the InChIKey of N-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride?
The InChIKey is KABCNHXYOKEYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN4O3S.ClH/c1-38-28-11-8-23(17-29(28)39-2)24-18-33-31(34-19-24)40-20-30(37)35-26-4-3-5-27(26)36-14-12-22(13-15-36)16-21-6-9-25(32)10-7-21;/h6-11,17-19,22,26-27H,3-5,12-16,20H2,1-2H3,(H,35,37);1H.
What are the key properties of N-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride?
N-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride has a molecular weight of 617.64 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride is sourced from PubChem (CID 22266389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).