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

C30H36Cl2N4O3S — CID 22266331

IUPACN-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclobutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride
SMILESCOc1ccc(-c2cnc(SCC(=O)NC3CCC3N3CCC(Cc4ccc(Cl)cc4)CC3)nc2)cc1OC.Cl
InChIInChI=1S/C30H35ClN4O3S.ClH/c1-37-27-10-5-22(16-28(27)38-2)23-17-32-30(33-18-23)39-19-29(36)34-25-8-9-26(25)35-13-11-21(12-14-35)15-20-3-6-24(31)7-4-20;/h3-7,10,16-18,21,25-26H,8-9,11-15,19H2,1-2H3,(H,34,36);1H
InChIKeyCABCDXVKQWUDAH-UHFFFAOYSA-N
MW603.62 g/mol
LogP5.93
Rot. Bonds10

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

N-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclobutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride (PubChem CID 22266331) has the molecular formula C30H36Cl2N4O3S and a molecular weight of 603.62 g/mol. Its IUPAC name is N-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclobutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclobutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride
PubChem CID22266331
Molecular FormulaC30H36Cl2N4O3S
Molecular Weight603.62 g/mol
Exact Mass602.19
IUPAC NameN-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclobutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride
SMILESCOc1ccc(-c2cnc(SCC(=O)NC3CCC3N3CCC(Cc4ccc(Cl)cc4)CC3)nc2)cc1OC.Cl
InChIInChI=1S/C30H35ClN4O3S.ClH/c1-37-27-10-5-22(16-28(27)38-2)23-17-32-30(33-18-23)39-19-29(36)34-25-8-9-26(25)35-13-11-21(12-14-35)15-20-3-6-24(31)7-4-20;/h3-7,10,16-18,21,25-26H,8-9,11-15,19H2,1-2H3,(H,34,36);1H
InChIKeyCABCDXVKQWUDAH-UHFFFAOYSA-N
XLogP5.93
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.62
LogP ≤ 55.93
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]cyclobutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride?
The IUPAC name of N-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclobutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride (CID 22266331) is N-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclobutyl]-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]cyclobutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride?
The canonical SMILES for N-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclobutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride is COc1ccc(-c2cnc(SCC(=O)NC3CCC3N3CCC(Cc4ccc(Cl)cc4)CC3)nc2)cc1OC.Cl.
What is the InChIKey of N-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclobutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride?
The InChIKey is CABCDXVKQWUDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O3S.ClH/c1-37-27-10-5-22(16-28(27)38-2)23-17-32-30(33-18-23)39-19-29(36)34-25-8-9-26(25)35-13-11-21(12-14-35)15-20-3-6-24(31)7-4-20;/h3-7,10,16-18,21,25-26H,8-9,11-15,19H2,1-2H3,(H,34,36);1H.
What are the key properties of N-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclobutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride?
N-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclobutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride has a molecular weight of 603.62 g/mol, XLogP of 5.93, 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]cyclobutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide;hydrochloride is sourced from PubChem (CID 22266331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).