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

C16H23N5OS — CID 138010089

IUPAC(2S)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide
SMILESCCc1cnc(CNC(=O)N2CCC[C@H]2Cc2ccnn2C)s1
InChIInChI=1S/C16H23N5OS/c1-3-14-10-17-15(23-14)11-18-16(22)21-8-4-5-13(21)9-12-6-7-19-20(12)2/h6-7,10,13H,3-5,8-9,11H2,1-2H3,(H,18,22)/t13-/m0/s1
InChIKeyJVHDTWLTQYOZEH-ZDUSSCGKSA-N
MW333.46 g/mol
LogP2.36
Rot. Bonds5

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

(2S)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide (PubChem CID 138010089) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is (2S)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide
PubChem CID138010089
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC Name(2S)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide
SMILESCCc1cnc(CNC(=O)N2CCC[C@H]2Cc2ccnn2C)s1
InChIInChI=1S/C16H23N5OS/c1-3-14-10-17-15(23-14)11-18-16(22)21-8-4-5-13(21)9-12-6-7-19-20(12)2/h6-7,10,13H,3-5,8-9,11H2,1-2H3,(H,18,22)/t13-/m0/s1
InChIKeyJVHDTWLTQYOZEH-ZDUSSCGKSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide (CID 138010089) is (2S)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide is CCc1cnc(CNC(=O)N2CCC[C@H]2Cc2ccnn2C)s1.
What is the InChIKey of (2S)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide?
The InChIKey is JVHDTWLTQYOZEH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-3-14-10-17-15(23-14)11-18-16(22)21-8-4-5-13(21)9-12-6-7-19-20(12)2/h6-7,10,13H,3-5,8-9,11H2,1-2H3,(H,18,22)/t13-/m0/s1.
What are the key properties of (2S)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide?
(2S)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide has a molecular weight of 333.46 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 138010089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).