4-chloro-N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]benzamide

C22H21ClN2OS — CID 134799180

IUPAC4-chloro-N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]benzamide
SMILESO=C(NC1CCN(Cc2ccc(-c3ccsc3)cc2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN2OS/c23-20-7-5-18(6-8-20)22(26)24-21-9-11-25(14-21)13-16-1-3-17(4-2-16)19-10-12-27-15-19/h1-8,10,12,15,21H,9,11,13-14H2,(H,24,26)
InChIKeyUJICUTFOIVEIFA-UHFFFAOYSA-N
MW396.94 g/mol
LogP5.07
Rot. Bonds5

About 4-chloro-N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]benzamide

4-chloro-N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]benzamide (PubChem CID 134799180) has the molecular formula C22H21ClN2OS and a molecular weight of 396.94 g/mol. Its IUPAC name is 4-chloro-N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]benzamide
PubChem CID134799180
Molecular FormulaC22H21ClN2OS
Molecular Weight396.94 g/mol
Exact Mass396.11
IUPAC Name4-chloro-N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]benzamide
SMILESO=C(NC1CCN(Cc2ccc(-c3ccsc3)cc2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN2OS/c23-20-7-5-18(6-8-20)22(26)24-21-9-11-25(14-21)13-16-1-3-17(4-2-16)19-10-12-27-15-19/h1-8,10,12,15,21H,9,11,13-14H2,(H,24,26)
InChIKeyUJICUTFOIVEIFA-UHFFFAOYSA-N
XLogP5.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.94
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Thiophenecarboxamide,5-chloro-N-[(1R,2S)-2-[[4-[1-(1-pyrrolidinylmethyl)cyclopropyl]benzoyl]amino]cyclopentyl]-
CID 44432538
5-chloro-N-((1R,2S)-2-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)benzamido)cyclohexyl)thiophene-2-carboxamide
CID 44432539
N-[2-(4-chlorophenyl)ethyl]thiophene-2-carboxamide
CID 2805179
4-chloro-N-[2-(thiophen-2-yl)ethyl]benzamide
CID 2732263
N-[(1R)-2-amino-1-phenylethyl]-5-(2-chlorophenyl)-2-methylthiophene-3-carboxamide
CID 129012089
N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-N-ethyl-3-methylthiophene-2-carboxamide
CID 2532766
N-[1-(4-chlorophenyl)ethyl]-2-thiophenecarboxamide
CID 11838961
7-chloro-N-[2-(dimethylamino)ethyl]-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 6623618
4''''-Chloro-biphenyl-4-carboxylic acid (1-benzyl-pyrrolidin-3-yl)-amide
CID 9821803
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide
CID 24758175
N-(2-((4-chlorophenyl)(phenyl)methylamino)-2-oxoethyl)thiophene-3-carboxamide
CID 24897002
N-(1-Benzyl-pyrrolidin-3-yl)-4-thiophen-2-yl-benzamide
CID 44214766

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]benzamide (CID 134799180) is 4-chloro-N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]benzamide is O=C(NC1CCN(Cc2ccc(-c3ccsc3)cc2)C1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]benzamide?
The InChIKey is UJICUTFOIVEIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2OS/c23-20-7-5-18(6-8-20)22(26)24-21-9-11-25(14-21)13-16-1-3-17(4-2-16)19-10-12-27-15-19/h1-8,10,12,15,21H,9,11,13-14H2,(H,24,26).
What are the key properties of 4-chloro-N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]benzamide?
4-chloro-N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]benzamide has a molecular weight of 396.94 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(4-thiophen-3-ylphenyl)methyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 134799180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).