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

C16H23N5OS — CID 124609789

IUPAC(2S)-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide
SMILESCc1nc(C)c(CCNC(=O)N2CCC[C@H]2Cn2ccnc2)s1
InChIInChI=1S/C16H23N5OS/c1-12-15(23-13(2)19-12)5-6-18-16(22)21-8-3-4-14(21)10-20-9-7-17-11-20/h7,9,11,14H,3-6,8,10H2,1-2H3,(H,18,22)/t14-/m0/s1
InChIKeyNVSFYACSTFSYGT-AWEZNQCLSA-N
MW333.46 g/mol
LogP2.37
Rot. Bonds5

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

(2S)-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide (PubChem CID 124609789) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is (2S)-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide
PubChem CID124609789
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC Name(2S)-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide
SMILESCc1nc(C)c(CCNC(=O)N2CCC[C@H]2Cn2ccnc2)s1
InChIInChI=1S/C16H23N5OS/c1-12-15(23-13(2)19-12)5-6-18-16(22)21-8-3-4-14(21)10-20-9-7-17-11-20/h7,9,11,14H,3-6,8,10H2,1-2H3,(H,18,22)/t14-/m0/s1
InChIKeyNVSFYACSTFSYGT-AWEZNQCLSA-N
XLogP2.37
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 122001403
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-(morpholin-4-ylmethyl)pyrrolidine-1-carboxamide
CID 71867957
1-[(2R)-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 124609916
1-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704922
(2R)-N-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 124570295
(2R)-N-[(4-chloro-2-fluorophenyl)methyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 124619820
(3R)-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2-methylpropoxy)pyrrolidine-1-carboxamide
CID 97067014
N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]cyclopentanecarboxamide
CID 110395068
methyl 2-[6-[[(2S)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carbonyl]amino]-2-pyridinyl]acetate
CID 124622664
(2S)-2-(imidazol-1-ylmethyl)-N-(2-pyridin-4-ylphenyl)pyrrolidine-1-carboxamide
CID 124615062
(3S)-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(4-methylpyrazol-1-yl)piperidine-1-carboxamide
CID 124557774
(2R)-N-[(2S)-1-imidazol-1-ylpropan-2-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]piperidine-1-carboxamide
CID 95765376

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide (CID 124609789) is (2S)-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide is Cc1nc(C)c(CCNC(=O)N2CCC[C@H]2Cn2ccnc2)s1.
What is the InChIKey of (2S)-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is NVSFYACSTFSYGT-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-12-15(23-13(2)19-12)5-6-18-16(22)21-8-3-4-14(21)10-20-9-7-17-11-20/h7,9,11,14H,3-6,8,10H2,1-2H3,(H,18,22)/t14-/m0/s1.
What are the key properties of (2S)-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide?
(2S)-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 333.46 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 124609789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).