5-[(2S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide

C16H21ClN4OS — CID 129337148

IUPAC5-[(2S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide
SMILESCNC(=O)c1ccc([C@@H]2CCCCN2Cc2cnc(Cl)s2)n1C
InChIInChI=1S/C16H21ClN4OS/c1-18-15(22)14-7-6-12(20(14)2)13-5-3-4-8-21(13)10-11-9-19-16(17)23-11/h6-7,9,13H,3-5,8,10H2,1-2H3,(H,18,22)/t13-/m0/s1
InChIKeyLISRMZRSJFUGRO-ZDUSSCGKSA-N
MW352.89 g/mol
LogP3.22
Rot. Bonds4

About 5-[(2S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide

5-[(2S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide (PubChem CID 129337148) has the molecular formula C16H21ClN4OS and a molecular weight of 352.89 g/mol. Its IUPAC name is 5-[(2S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name5-[(2S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide
PubChem CID129337148
Molecular FormulaC16H21ClN4OS
Molecular Weight352.89 g/mol
Exact Mass352.11
IUPAC Name5-[(2S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide
SMILESCNC(=O)c1ccc([C@@H]2CCCCN2Cc2cnc(Cl)s2)n1C
InChIInChI=1S/C16H21ClN4OS/c1-18-15(22)14-7-6-12(20(14)2)13-5-3-4-8-21(13)10-11-9-19-16(17)23-11/h6-7,9,13H,3-5,8,10H2,1-2H3,(H,18,22)/t13-/m0/s1
InChIKeyLISRMZRSJFUGRO-ZDUSSCGKSA-N
XLogP3.22
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide?
The IUPAC name of 5-[(2S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide (CID 129337148) is 5-[(2S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for 5-[(2S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide?
The canonical SMILES for 5-[(2S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide is CNC(=O)c1ccc([C@@H]2CCCCN2Cc2cnc(Cl)s2)n1C.
What is the InChIKey of 5-[(2S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide?
The InChIKey is LISRMZRSJFUGRO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21ClN4OS/c1-18-15(22)14-7-6-12(20(14)2)13-5-3-4-8-21(13)10-11-9-19-16(17)23-11/h6-7,9,13H,3-5,8,10H2,1-2H3,(H,18,22)/t13-/m0/s1.
What are the key properties of 5-[(2S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide?
5-[(2S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide has a molecular weight of 352.89 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-[(2-chloro-1,3-thiazol-5-yl)methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 129337148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).