4-chloro-N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1H-pyrrole-2-carboxamide

C13H16ClN3OS — CID 126425178

IUPAC4-chloro-N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1H-pyrrole-2-carboxamide
SMILESCc1nc([C@H](C)N(C)C(=O)c2cc(Cl)c[nH]2)c(C)s1
InChIInChI=1S/C13H16ClN3OS/c1-7(12-8(2)19-9(3)16-12)17(4)13(18)11-5-10(14)6-15-11/h5-7,15H,1-4H3/t7-/m0/s1
InChIKeyKDDOAXQODCZQOV-ZETCQYMHSA-N
MW297.81 g/mol
LogP3.57
Rot. Bonds3

About 4-chloro-N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1H-pyrrole-2-carboxamide

4-chloro-N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1H-pyrrole-2-carboxamide (PubChem CID 126425178) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1H-pyrrole-2-carboxamide
PubChem CID126425178
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name4-chloro-N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1H-pyrrole-2-carboxamide
SMILESCc1nc([C@H](C)N(C)C(=O)c2cc(Cl)c[nH]2)c(C)s1
InChIInChI=1S/C13H16ClN3OS/c1-7(12-8(2)19-9(3)16-12)17(4)13(18)11-5-10(14)6-15-11/h5-7,15H,1-4H3/t7-/m0/s1
InChIKeyKDDOAXQODCZQOV-ZETCQYMHSA-N
XLogP3.57
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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4-chloro-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-1H-pyrrole-2-carboxamide
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N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1H-pyrrole-2-carboxamide (CID 126425178) is 4-chloro-N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1H-pyrrole-2-carboxamide is Cc1nc([C@H](C)N(C)C(=O)c2cc(Cl)c[nH]2)c(C)s1.
What is the InChIKey of 4-chloro-N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is KDDOAXQODCZQOV-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-7(12-8(2)19-9(3)16-12)17(4)13(18)11-5-10(14)6-15-11/h5-7,15H,1-4H3/t7-/m0/s1.
What are the key properties of 4-chloro-N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1H-pyrrole-2-carboxamide?
4-chloro-N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 297.81 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 126425178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).