2-[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide

C24H32ClN5OS — CID 42764026

IUPAC2-[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESO=C(CSc1nc(Cl)cc(N2CCC(Cc3ccccc3)CC2)n1)NCCN1CCCC1
InChIInChI=1S/C24H32ClN5OS/c25-21-17-22(30-13-8-20(9-14-30)16-19-6-2-1-3-7-19)28-24(27-21)32-18-23(31)26-10-15-29-11-4-5-12-29/h1-3,6-7,17,20H,4-5,8-16,18H2,(H,26,31)
InChIKeyPGAFJRIAKQWNNG-UHFFFAOYSA-N
MW474.07 g/mol
LogP3.89
Rot. Bonds9

About 2-[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide

2-[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 42764026) has the molecular formula C24H32ClN5OS and a molecular weight of 474.07 g/mol. Its IUPAC name is 2-[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
PubChem CID42764026
Molecular FormulaC24H32ClN5OS
Molecular Weight474.07 g/mol
Exact Mass473.20
IUPAC Name2-[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESO=C(CSc1nc(Cl)cc(N2CCC(Cc3ccccc3)CC2)n1)NCCN1CCCC1
InChIInChI=1S/C24H32ClN5OS/c25-21-17-22(30-13-8-20(9-14-30)16-19-6-2-1-3-7-19)28-24(27-21)32-18-23(31)26-10-15-29-11-4-5-12-29/h1-3,6-7,17,20H,4-5,8-16,18H2,(H,26,31)
InChIKeyPGAFJRIAKQWNNG-UHFFFAOYSA-N
XLogP3.89
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.07
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-piperidin-1-ylethyl)acetamide
CID 5094697
2-[4-chloro-6-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 5038259
2-[4-chloro-6-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 4308670
1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 5031890
4-[[4-chloro-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 3902398
2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 5233996
2-(4-chloro-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 42753873
2-[4-chloro-6-[4-(3-phenylprop-2-enyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 1055587
4-[6-chloro-2-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]sulfanylpyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 4286423
2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 3975757
1-[4-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-chloropyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
CID 42662749
3-[[4-chloro-6-[4-(2-methylphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 42766259

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 42764026) is 2-[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide is O=C(CSc1nc(Cl)cc(N2CCC(Cc3ccccc3)CC2)n1)NCCN1CCCC1.
What is the InChIKey of 2-[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is PGAFJRIAKQWNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN5OS/c25-21-17-22(30-13-8-20(9-14-30)16-19-6-2-1-3-7-19)28-24(27-21)32-18-23(31)26-10-15-29-11-4-5-12-29/h1-3,6-7,17,20H,4-5,8-16,18H2,(H,26,31).
What are the key properties of 2-[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide?
2-[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 474.07 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-benzylpiperidin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 42764026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).