N-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide

C28H33ClN4O3S — CID 22139545

IUPACN-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cnc(SCC(=O)NC3CCCC3NCCCc3ccc(Cl)cc3)nc2)cc1OC
InChIInChI=1S/C28H33ClN4O3S/c1-35-25-13-10-20(15-26(25)36-2)21-16-31-28(32-17-21)37-18-27(34)33-24-7-3-6-23(24)30-14-4-5-19-8-11-22(29)12-9-19/h8-13,15-17,23-24,30H,3-7,14,18H2,1-2H3,(H,33,34)
InChIKeyMVNVFSUUUZEKTG-UHFFFAOYSA-N
MW541.12 g/mol
LogP5.17
Rot. Bonds12

About N-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide

N-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 22139545) has the molecular formula C28H33ClN4O3S and a molecular weight of 541.12 g/mol. Its IUPAC name is N-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID22139545
Molecular FormulaC28H33ClN4O3S
Molecular Weight541.12 g/mol
Exact Mass540.20
IUPAC NameN-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cnc(SCC(=O)NC3CCCC3NCCCc3ccc(Cl)cc3)nc2)cc1OC
InChIInChI=1S/C28H33ClN4O3S/c1-35-25-13-10-20(15-26(25)36-2)21-16-31-28(32-17-21)37-18-27(34)33-24-7-3-6-23(24)30-14-4-5-19-8-11-22(29)12-9-19/h8-13,15-17,23-24,30H,3-7,14,18H2,1-2H3,(H,33,34)
InChIKeyMVNVFSUUUZEKTG-UHFFFAOYSA-N
XLogP5.17
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.12
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide (CID 22139545) is N-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide is COc1ccc(-c2cnc(SCC(=O)NC3CCCC3NCCCc3ccc(Cl)cc3)nc2)cc1OC.
What is the InChIKey of N-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is MVNVFSUUUZEKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O3S/c1-35-25-13-10-20(15-26(25)36-2)21-16-31-28(32-17-21)37-18-27(34)33-24-7-3-6-23(24)30-14-4-5-19-8-11-22(29)12-9-19/h8-13,15-17,23-24,30H,3-7,14,18H2,1-2H3,(H,33,34).
What are the key properties of N-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide?
N-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 541.12 g/mol, XLogP of 5.17, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-chlorophenyl)propylamino]cyclopentyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 22139545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).