3-phenyl-N-[(3R)-1-(phenylcarbamoyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-imidazole-4-carboxamide

C21H21N5O2S — CID 100748973

IUPAC3-phenyl-N-[(3R)-1-(phenylcarbamoyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESO=C(N[C@@H]1CCN(C(=O)Nc2ccccc2)C1)c1c[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C21H21N5O2S/c27-19(18-13-22-21(29)26(18)17-9-5-2-6-10-17)23-16-11-12-25(14-16)20(28)24-15-7-3-1-4-8-15/h1-10,13,16H,11-12,14H2,(H,22,29)(H,23,27)(H,24,28)/t16-/m1/s1
InChIKeyOBMOSLDHDZXLTK-MRXNPFEDSA-N
MW407.50 g/mol
LogP3.57
Rot. Bonds4

About 3-phenyl-N-[(3R)-1-(phenylcarbamoyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-imidazole-4-carboxamide

3-phenyl-N-[(3R)-1-(phenylcarbamoyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-imidazole-4-carboxamide (PubChem CID 100748973) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 3-phenyl-N-[(3R)-1-(phenylcarbamoyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-imidazole-4-carboxamide.

Molecular Properties

Compound Name3-phenyl-N-[(3R)-1-(phenylcarbamoyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-imidazole-4-carboxamide
PubChem CID100748973
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name3-phenyl-N-[(3R)-1-(phenylcarbamoyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESO=C(N[C@@H]1CCN(C(=O)Nc2ccccc2)C1)c1c[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C21H21N5O2S/c27-19(18-13-22-21(29)26(18)17-9-5-2-6-10-17)23-16-11-12-25(14-16)20(28)24-15-7-3-1-4-8-15/h1-10,13,16H,11-12,14H2,(H,22,29)(H,23,27)(H,24,28)/t16-/m1/s1
InChIKeyOBMOSLDHDZXLTK-MRXNPFEDSA-N
XLogP3.57
TPSA82.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-phenyl-N-[(3R)-1-(phenylcarbamoyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-imidazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 25346048
tert-butyl N-[1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamate
CID 110874414
4-[(2-chlorobenzoyl)amino]-N-phenylpiperidine-1-carboxamide
CID 51324372
N-phenyl-4-(propylamino)piperidine-1-carboxamide
CID 54923338
4-(4-benzamidopiperidine-1-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 33308938
N-phenyl-4-[(4-pyrrol-1-ylbenzoyl)amino]piperidine-1-carboxamide
CID 25409335
4-[(3-chlorobenzoyl)amino]-N-phenylpiperidine-1-carboxamide
CID 44754288
(3R)-3-amino-N-phenylpyrrolidine-1-carboxamide
CID 94340040
N-phenyl-4-(3-phenylprop-2-ynoylamino)piperidine-1-carboxamide
CID 71982071
N-phenyl-4-(pyrrolidine-3-carbonylamino)piperidine-1-carboxamide;hydrochloride
CID 119700260
[3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazol-4-yl]-(4-phenylpiperidin-1-yl)methanone
CID 39581666
N-(1,3-dioxan-4-ylmethyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 102560806

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[(3R)-1-(phenylcarbamoyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-imidazole-4-carboxamide?
The IUPAC name of 3-phenyl-N-[(3R)-1-(phenylcarbamoyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-imidazole-4-carboxamide (CID 100748973) is 3-phenyl-N-[(3R)-1-(phenylcarbamoyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-imidazole-4-carboxamide.
What is the SMILES notation for 3-phenyl-N-[(3R)-1-(phenylcarbamoyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-imidazole-4-carboxamide?
The canonical SMILES for 3-phenyl-N-[(3R)-1-(phenylcarbamoyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-imidazole-4-carboxamide is O=C(N[C@@H]1CCN(C(=O)Nc2ccccc2)C1)c1c[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-phenyl-N-[(3R)-1-(phenylcarbamoyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-imidazole-4-carboxamide?
The InChIKey is OBMOSLDHDZXLTK-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21N5O2S/c27-19(18-13-22-21(29)26(18)17-9-5-2-6-10-17)23-16-11-12-25(14-16)20(28)24-15-7-3-1-4-8-15/h1-10,13,16H,11-12,14H2,(H,22,29)(H,23,27)(H,24,28)/t16-/m1/s1.
What are the key properties of 3-phenyl-N-[(3R)-1-(phenylcarbamoyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-imidazole-4-carboxamide?
3-phenyl-N-[(3R)-1-(phenylcarbamoyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-imidazole-4-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[(3R)-1-(phenylcarbamoyl)pyrrolidin-3-yl]-2-sulfanylidene-1H-imidazole-4-carboxamide is sourced from PubChem (CID 100748973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).