(3R,4S)-N-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C22H30N4OS — CID 120937195

IUPAC(3R,4S)-N-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCc1ccc(SC2(CNC(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)CCCC2)cc1
InChIInChI=1S/C22H30N4OS/c1-16-5-7-18(8-6-16)28-22(9-3-4-10-22)15-24-21(27)20-13-23-12-19(20)17-11-25-26(2)14-17/h5-8,11,14,19-20,23H,3-4,9-10,12-13,15H2,1-2H3,(H,24,27)/t19-,20+/m1/s1
InChIKeyIJTOZJNUEMXWQJ-UXHICEINSA-N
MW398.58 g/mol
LogP3.25
Rot. Bonds6

About (3R,4S)-N-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120937195) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is (3R,4S)-N-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120937195
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Name(3R,4S)-N-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCc1ccc(SC2(CNC(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)CCCC2)cc1
InChIInChI=1S/C22H30N4OS/c1-16-5-7-18(8-6-16)28-22(9-3-4-10-22)15-24-21(27)20-13-23-12-19(20)17-11-25-26(2)14-17/h5-8,11,14,19-20,23H,3-4,9-10,12-13,15H2,1-2H3,(H,24,27)/t19-,20+/m1/s1
InChIKeyIJTOZJNUEMXWQJ-UXHICEINSA-N
XLogP3.25
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4S)-N-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-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

(3R,4S)-N-[(1-ethylcyclopentyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120936251
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(1-propylcyclobutyl)methyl]pyrrolidine-3-carboxamide
CID 120937441
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-3-carboxamide
CID 120920463
(3R,4S)-N-[[1-(dimethylamino)cyclohexyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918491
(3R,4S)-N-[[1-(2-methylpropyl)cyclopentyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120936257
(3R,4S)-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120934837
(3R,4S)-N-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120936244
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclobutyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120920625
(3R,4S)-N-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120924574
(3R,4S)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120939758
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(5-methyl-2-pyridinyl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120937737
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide
CID 120917720

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120937195) is (3R,4S)-N-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cc1ccc(SC2(CNC(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)CCCC2)cc1.
What is the InChIKey of (3R,4S)-N-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is IJTOZJNUEMXWQJ-UXHICEINSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-16-5-7-18(8-6-16)28-22(9-3-4-10-22)15-24-21(27)20-13-23-12-19(20)17-11-25-26(2)14-17/h5-8,11,14,19-20,23H,3-4,9-10,12-13,15H2,1-2H3,(H,24,27)/t19-,20+/m1/s1.
What are the key properties of (3R,4S)-N-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 398.58 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120937195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).