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

C24H25ClN2OS — CID 4672995

IUPACN-[3-[(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCc1sc(NC(=O)c2ccccc2)c(C(c2ccc(Cl)cc2)N2CCCC2)c1C
InChIInChI=1S/C24H25ClN2OS/c1-16-17(2)29-24(26-23(28)19-8-4-3-5-9-19)21(16)22(27-14-6-7-15-27)18-10-12-20(25)13-11-18/h3-5,8-13,22H,6-7,14-15H2,1-2H3,(H,26,28)
InChIKeyYUCVWCWMJIOHNV-UHFFFAOYSA-N
MW425.00 g/mol
LogP6.46
Rot. Bonds5

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

N-[3-[(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide (PubChem CID 4672995) has the molecular formula C24H25ClN2OS and a molecular weight of 425.00 g/mol. Its IUPAC name is N-[3-[(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
PubChem CID4672995
Molecular FormulaC24H25ClN2OS
Molecular Weight425.00 g/mol
Exact Mass424.14
IUPAC NameN-[3-[(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
SMILESCc1sc(NC(=O)c2ccccc2)c(C(c2ccc(Cl)cc2)N2CCCC2)c1C
InChIInChI=1S/C24H25ClN2OS/c1-16-17(2)29-24(26-23(28)19-8-4-3-5-9-19)21(16)22(27-14-6-7-15-27)18-10-12-20(25)13-11-18/h3-5,8-13,22H,6-7,14-15H2,1-2H3,(H,26,28)
InChIKeyYUCVWCWMJIOHNV-UHFFFAOYSA-N
XLogP6.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.00
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(4-chlorophenyl)-(4-methylpiperidin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4672992
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-[4,5-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide
CID 2061143
N-[3-[(4-ethoxyphenyl)-(4-methylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4671763
N-[4,5-dimethyl-3-[(4-methylpiperidin-1-yl)-(4-methylsulfanylphenyl)methyl]thiophen-2-yl]benzamide
CID 4671767
N-[3-[(R)-(4-methoxyphenyl)-(4-phenylpiperazin-1-yl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 42373623
N-[3-[(S)-(4-chlorophenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479046
N-[3-[(S)-(4-ethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 1416567
N-[3-[anilino-(4-chlorophenyl)methyl]-4,5-dimethylthiophen-2-yl]benzamide
CID 4702234
ethyl 4-[(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate
CID 3453408
ethyl 4-[(S)-(2-benzamido-4,5-dimethylthiophen-3-yl)-pyridin-4-ylmethyl]piperazine-1-carboxylate
CID 1034337

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide?
The IUPAC name of N-[3-[(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide (CID 4672995) is N-[3-[(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide.
What is the SMILES notation for N-[3-[(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide?
The canonical SMILES for N-[3-[(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide is Cc1sc(NC(=O)c2ccccc2)c(C(c2ccc(Cl)cc2)N2CCCC2)c1C.
What is the InChIKey of N-[3-[(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide?
The InChIKey is YUCVWCWMJIOHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2OS/c1-16-17(2)29-24(26-23(28)19-8-4-3-5-9-19)21(16)22(27-14-6-7-15-27)18-10-12-20(25)13-11-18/h3-5,8-13,22H,6-7,14-15H2,1-2H3,(H,26,28).
What are the key properties of N-[3-[(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide?
N-[3-[(4-chlorophenyl)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide has a molecular weight of 425.00 g/mol, XLogP of 6.46, 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)-pyrrolidin-1-ylmethyl]-4,5-dimethylthiophen-2-yl]benzamide is sourced from PubChem (CID 4672995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).