N-[(3S,4R)-4-(4-methylphenyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide

C20H22N2O2S — CID 70732368

IUPACN-[(3S,4R)-4-(4-methylphenyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCc1ccc([C@@H]2CN(C(=O)c3ccsc3)C[C@H]2NC(=O)C2CC2)cc1
InChIInChI=1S/C20H22N2O2S/c1-13-2-4-14(5-3-13)17-10-22(20(24)16-8-9-25-12-16)11-18(17)21-19(23)15-6-7-15/h2-5,8-9,12,15,17-18H,6-7,10-11H2,1H3,(H,21,23)/t17-,18+/m0/s1
InChIKeySJBSCJCATIKWGU-ZWKOTPCHSA-N
MW354.48 g/mol
LogP3.19
Rot. Bonds4

About N-[(3S,4R)-4-(4-methylphenyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide

N-[(3S,4R)-4-(4-methylphenyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide (PubChem CID 70732368) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is N-[(3S,4R)-4-(4-methylphenyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(4-methylphenyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
PubChem CID70732368
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC NameN-[(3S,4R)-4-(4-methylphenyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
SMILESCc1ccc([C@@H]2CN(C(=O)c3ccsc3)C[C@H]2NC(=O)C2CC2)cc1
InChIInChI=1S/C20H22N2O2S/c1-13-2-4-14(5-3-13)17-10-22(20(24)16-8-9-25-12-16)11-18(17)21-19(23)15-6-7-15/h2-5,8-9,12,15,17-18H,6-7,10-11H2,1H3,(H,21,23)/t17-,18+/m0/s1
InChIKeySJBSCJCATIKWGU-ZWKOTPCHSA-N
XLogP3.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S,4R)-4-(4-methylphenyl)-1-(6-methylpyridine-2-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
CID 70704487
N-[(3S,4R)-4-(4-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
CID 70751647
N-[(3S,4R)-4-(4-methylphenyl)-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidin-3-yl]cyclopropanecarboxamide
CID 70783659
N-[(3S,4R)-1-[(2-fluorophenyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
CID 70718143
N-[(3S,4R)-1-[(2-amino-3-pyridinyl)methyl]-4-(4-methylphenyl)pyrrolidin-3-yl]cyclopropanecarboxamide
CID 70735174
[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 72902697
N-[(3S,4R)-4-(4-methylphenyl)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]cyclopropanecarboxamide
CID 70768592
N-[(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 164630799
(3S,4R)-3-acetamido-N-cyclohexyl-4-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 70753721
N-[(3S,4R)-4-(4-methylphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]acetamide
CID 70722373
(7-methyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)-thiophen-3-ylmethanone
CID 110196117
N-(5-methyl-1,2-oxazol-3-yl)-1-(thiophene-3-carbonyl)piperidine-4-carboxamide
CID 39702361

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(4-methylphenyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(3S,4R)-4-(4-methylphenyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide (CID 70732368) is N-[(3S,4R)-4-(4-methylphenyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(3S,4R)-4-(4-methylphenyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(3S,4R)-4-(4-methylphenyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide is Cc1ccc([C@@H]2CN(C(=O)c3ccsc3)C[C@H]2NC(=O)C2CC2)cc1.
What is the InChIKey of N-[(3S,4R)-4-(4-methylphenyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide?
The InChIKey is SJBSCJCATIKWGU-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-13-2-4-14(5-3-13)17-10-22(20(24)16-8-9-25-12-16)11-18(17)21-19(23)15-6-7-15/h2-5,8-9,12,15,17-18H,6-7,10-11H2,1H3,(H,21,23)/t17-,18+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(4-methylphenyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide?
N-[(3S,4R)-4-(4-methylphenyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide has a molecular weight of 354.48 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(4-methylphenyl)-1-(thiophene-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 70732368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).