[4-[5-(2-benzyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone

C28H25ClN2OS — CID 134263542

IUPAC[4-[5-(2-benzyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(-c2csc(-c3ccnc(Cc4ccccc4)c3)c2)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C28H25ClN2OS/c29-26-17-22(28(32)31-13-5-2-6-14-31)9-10-25(26)23-18-27(33-19-23)21-11-12-30-24(16-21)15-20-7-3-1-4-8-20/h1,3-4,7-12,16-19H,2,5-6,13-15H2
InChIKeyPLPCRRZHYDTCMI-UHFFFAOYSA-N
MW473.04 g/mol
LogP7.35
Rot. Bonds5

About [4-[5-(2-benzyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone

[4-[5-(2-benzyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone (PubChem CID 134263542) has the molecular formula C28H25ClN2OS and a molecular weight of 473.04 g/mol. Its IUPAC name is [4-[5-(2-benzyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[5-(2-benzyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone
PubChem CID134263542
Molecular FormulaC28H25ClN2OS
Molecular Weight473.04 g/mol
Exact Mass472.14
IUPAC Name[4-[5-(2-benzyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(-c2csc(-c3ccnc(Cc4ccccc4)c3)c2)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C28H25ClN2OS/c29-26-17-22(28(32)31-13-5-2-6-14-31)9-10-25(26)23-18-27(33-19-23)21-11-12-30-24(16-21)15-20-7-3-1-4-8-20/h1,3-4,7-12,16-19H,2,5-6,13-15H2
InChIKeyPLPCRRZHYDTCMI-UHFFFAOYSA-N
XLogP7.35
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.04
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(1-Benzothiophene-3-carbonyl)piperazin-1-yl]-7-chloroquinoline
CID 39975838
5-(5-((2-chlorobenzylamino)methyl)pyridin-2-yl)-N-hydroxythiophene-2-carboxamide
CID 44418180
5-(5-((2-chlorophenethylamino)methyl)pyridin-2-yl)-N-hydroxythiophene-2-carboxamide
CID 44418241
N-[4-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]butyl]-1-benzothiophene-2-carboxamide
CID 44436759
[2-[6-(3-Chlorophenyl)-3-pyridinyl]pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 56683901
7-(6-chloro-2-pyridinyl)-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-4-one
CID 56683910
2-chloro-N-[5-(4-pyridin-3-ylthiophen-2-yl)-3-pyridinyl]benzamide
CID 145988043
(2-Chlorophenyl)-[3-(2-chloro-4-pyridinyl)thiophen-2-yl]methanone
CID 145992591
5-[(1R)-1-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]propyl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-methylthiophene-3-carboxamide
CID 145961928
N-[(4-chlorophenyl)methyl]-N-(1-thiophen-2-ylpropan-2-yl)pyridine-4-carboxamide
CID 4192052
(6-chloro-4H-thieno[3,2-c]thiochromen-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 44525324
(4-Benzylpiperazin-1-yl)-[2-(2-chlorothiophen-3-yl)quinolin-4-yl]methanone
CID 162650639

Frequently Asked Questions

What is the IUPAC name of [4-[5-(2-benzyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[5-(2-benzyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone (CID 134263542) is [4-[5-(2-benzyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[5-(2-benzyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[5-(2-benzyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone is O=C(c1ccc(-c2csc(-c3ccnc(Cc4ccccc4)c3)c2)c(Cl)c1)N1CCCCC1.
What is the InChIKey of [4-[5-(2-benzyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone?
The InChIKey is PLPCRRZHYDTCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2OS/c29-26-17-22(28(32)31-13-5-2-6-14-31)9-10-25(26)23-18-27(33-19-23)21-11-12-30-24(16-21)15-20-7-3-1-4-8-20/h1,3-4,7-12,16-19H,2,5-6,13-15H2.
What are the key properties of [4-[5-(2-benzyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone?
[4-[5-(2-benzyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone has a molecular weight of 473.04 g/mol, XLogP of 7.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(2-benzyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 134263542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).