N-[4-(4-chlorophenyl)-2-oxo-1-piperidin-3-ylbutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide

C29H33ClN4O4S — CID 22257924

IUPACN-[4-(4-chlorophenyl)-2-oxo-1-piperidin-3-ylbutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cnc(SCC(=O)NC(C(=O)CCc3ccc(Cl)cc3)C3CCCNC3)nc2)cc1OC
InChIInChI=1S/C29H33ClN4O4S/c1-37-25-12-8-20(14-26(25)38-2)22-16-32-29(33-17-22)39-18-27(36)34-28(21-4-3-13-31-15-21)24(35)11-7-19-5-9-23(30)10-6-19/h5-6,8-10,12,14,16-17,21,28,31H,3-4,7,11,13,15,18H2,1-2H3,(H,34,36)
InChIKeyINECBUFETNHFGL-UHFFFAOYSA-N
MW569.13 g/mol
LogP4.59
Rot. Bonds12

About N-[4-(4-chlorophenyl)-2-oxo-1-piperidin-3-ylbutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide

N-[4-(4-chlorophenyl)-2-oxo-1-piperidin-3-ylbutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 22257924) has the molecular formula C29H33ClN4O4S and a molecular weight of 569.13 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)-2-oxo-1-piperidin-3-ylbutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)-2-oxo-1-piperidin-3-ylbutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID22257924
Molecular FormulaC29H33ClN4O4S
Molecular Weight569.13 g/mol
Exact Mass568.19
IUPAC NameN-[4-(4-chlorophenyl)-2-oxo-1-piperidin-3-ylbutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cnc(SCC(=O)NC(C(=O)CCc3ccc(Cl)cc3)C3CCCNC3)nc2)cc1OC
InChIInChI=1S/C29H33ClN4O4S/c1-37-25-12-8-20(14-26(25)38-2)22-16-32-29(33-17-22)39-18-27(36)34-28(21-4-3-13-31-15-21)24(35)11-7-19-5-9-23(30)10-6-19/h5-6,8-10,12,14,16-17,21,28,31H,3-4,7,11,13,15,18H2,1-2H3,(H,34,36)
InChIKeyINECBUFETNHFGL-UHFFFAOYSA-N
XLogP4.59
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.13
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)-2-oxo-1-piperidin-3-ylbutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[4-(4-chlorophenyl)-2-oxo-1-piperidin-3-ylbutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide (CID 22257924) is N-[4-(4-chlorophenyl)-2-oxo-1-piperidin-3-ylbutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)-2-oxo-1-piperidin-3-ylbutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[4-(4-chlorophenyl)-2-oxo-1-piperidin-3-ylbutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide is COc1ccc(-c2cnc(SCC(=O)NC(C(=O)CCc3ccc(Cl)cc3)C3CCCNC3)nc2)cc1OC.
What is the InChIKey of N-[4-(4-chlorophenyl)-2-oxo-1-piperidin-3-ylbutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is INECBUFETNHFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O4S/c1-37-25-12-8-20(14-26(25)38-2)22-16-32-29(33-17-22)39-18-27(36)34-28(21-4-3-13-31-15-21)24(35)11-7-19-5-9-23(30)10-6-19/h5-6,8-10,12,14,16-17,21,28,31H,3-4,7,11,13,15,18H2,1-2H3,(H,34,36).
What are the key properties of N-[4-(4-chlorophenyl)-2-oxo-1-piperidin-3-ylbutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide?
N-[4-(4-chlorophenyl)-2-oxo-1-piperidin-3-ylbutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 569.13 g/mol, XLogP of 4.59, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)-2-oxo-1-piperidin-3-ylbutyl]-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 22257924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).