N-[3-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide

C26H29ClN2OS — CID 4672992

IUPACN-[3-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCc1sc(NC(=O)c2ccccc2)c(C(c2ccc(Cl)cc2)N2CCC(C)CC2)c1C
InChIInChI=1S/C26H29ClN2OS/c1-17-13-15-29(16-14-17)24(20-9-11-22(27)12-10-20)23-18(2)19(3)31-26(23)28-25(30)21-7-5-4-6-8-21/h4-12,17,24H,13-16H2,1-3H3,(H,28,30)
InChIKeyJKTYFIPRUKLIRT-UHFFFAOYSA-N
MW453.05 g/mol
LogP7.09
Rot. Bonds5

About N-[3-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide

N-[3-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide (PubChem CID 4672992) has the molecular formula C26H29ClN2OS and a molecular weight of 453.05 g/mol. Its IUPAC name is N-[3-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
PubChem CID4672992
Molecular FormulaC26H29ClN2OS
Molecular Weight453.05 g/mol
Exact Mass452.17
IUPAC NameN-[3-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCc1sc(NC(=O)c2ccccc2)c(C(c2ccc(Cl)cc2)N2CCC(C)CC2)c1C
InChIInChI=1S/C26H29ClN2OS/c1-17-13-15-29(16-14-17)24(20-9-11-22(27)12-10-20)23-18(2)19(3)31-26(23)28-25(30)21-7-5-4-6-8-21/h4-12,17,24H,13-16H2,1-3H3,(H,28,30)
InChIKeyJKTYFIPRUKLIRT-UHFFFAOYSA-N
XLogP7.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.05
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4672995
N-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide
CID 2061143
N-[4,5-dimethyl-3-[(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide
CID 4671767
N-[3-[(3-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 5097694
N-[3-[(R)-(3-fluorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 2061222
N-[3-[(2-methoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4673822
N-[3-[(4-benzylpiperidin-1-yl)-(4-fluorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4672709
ethyl 1-[(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperidine-4-carboxylate
CID 4128132
N-[3-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 98160514
N-[3-[(2-chlorophenyl)-piperidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 5236795
N-[4,5-dimethyl-3-[(4-phenylpiperazin-1-yl)-pyridin-4-ylmethyl]thiophen-2-yl]benzamide
CID 4128134
N-[3-[(S)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-methoxyphenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1178728

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The IUPAC name of N-[3-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide (CID 4672992) is N-[3-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide is Cc1sc(NC(=O)c2ccccc2)c(C(c2ccc(Cl)cc2)N2CCC(C)CC2)c1C.
What is the InChIKey of N-[3-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
The InChIKey is JKTYFIPRUKLIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2OS/c1-17-13-15-29(16-14-17)24(20-9-11-22(27)12-10-20)23-18(2)19(3)31-26(23)28-25(30)21-7-5-4-6-8-21/h4-12,17,24H,13-16H2,1-3H3,(H,28,30).
What are the key properties of N-[3-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide?
N-[3-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide has a molecular weight of 453.05 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide is sourced from PubChem (CID 4672992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).