(3R,4S)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C16H23N5OS — CID 120942216

IUPAC(3R,4S)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCc1nc(CCNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)sc1C
InChIInChI=1S/C16H23N5OS/c1-10-11(2)23-15(20-10)4-5-18-16(22)14-8-17-7-13(14)12-6-19-21(3)9-12/h6,9,13-14,17H,4-5,7-8H2,1-3H3,(H,18,22)/t13-,14+/m1/s1
InChIKeyZLTOUYVGSBTCPB-KGLIPLIRSA-N
MW333.46 g/mol
LogP1.16
Rot. Bonds5

About (3R,4S)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120942216) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is (3R,4S)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120942216
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC Name(3R,4S)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCc1nc(CCNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)sc1C
InChIInChI=1S/C16H23N5OS/c1-10-11(2)23-15(20-10)4-5-18-16(22)14-8-17-7-13(14)12-6-19-21(3)9-12/h6,9,13-14,17H,4-5,7-8H2,1-3H3,(H,18,22)/t13-,14+/m1/s1
InChIKeyZLTOUYVGSBTCPB-KGLIPLIRSA-N
XLogP1.16
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120942521
(3R,4S)-N-[2-(3,5-dimethylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120934638
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide
CID 120917720
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]pyrrolidine-3-carboxamide
CID 120935311
(3R,4S)-N-[2-(5-chlorothiophen-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120925968
(3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917370
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxamide
CID 120940510
(3R,4S)-N-[2-(4-fluoro-2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120936507
(3R,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120938193
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(propan-2-ylsulfamoyl)ethyl]pyrrolidine-3-carboxamide
CID 120928992
(3R,4S)-N-[2-(2-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919103
(3R,4S)-N-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920996

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120942216) is (3R,4S)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cc1nc(CCNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)sc1C.
What is the InChIKey of (3R,4S)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is ZLTOUYVGSBTCPB-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-10-11(2)23-15(20-10)4-5-18-16(22)14-8-17-7-13(14)12-6-19-21(3)9-12/h6,9,13-14,17H,4-5,7-8H2,1-3H3,(H,18,22)/t13-,14+/m1/s1.
What are the key properties of (3R,4S)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 333.46 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120942216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).