N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide

C15H15N5O3S2 — CID 95138912

IUPACN-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide
SMILESC[C@@H](NC(=O)c1csc(-c2ncn[nH]2)n1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H15N5O3S2/c1-9(10-3-5-11(6-4-10)25(2,22)23)18-14(21)12-7-24-15(19-12)13-16-8-17-20-13/h3-9H,1-2H3,(H,18,21)(H,16,17,20)/t9-/m1/s1
InChIKeyCXTOHGFIVYZTSP-SECBINFHSA-N
MW377.45 g/mol
LogP1.82
Rot. Bonds5

About N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide

N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide (PubChem CID 95138912) has the molecular formula C15H15N5O3S2 and a molecular weight of 377.45 g/mol. Its IUPAC name is N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide
PubChem CID95138912
Molecular FormulaC15H15N5O3S2
Molecular Weight377.45 g/mol
Exact Mass377.06
IUPAC NameN-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide
SMILESC[C@@H](NC(=O)c1csc(-c2ncn[nH]2)n1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H15N5O3S2/c1-9(10-3-5-11(6-4-10)25(2,22)23)18-14(21)12-7-24-15(19-12)13-16-8-17-20-13/h3-9H,1-2H3,(H,18,21)(H,16,17,20)/t9-/m1/s1
InChIKeyCXTOHGFIVYZTSP-SECBINFHSA-N
XLogP1.82
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1S)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide
CID 95353632
N-[(1R)-1-(2-methylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide
CID 95283560
6-N-[1-(4-methylsulfonylphenyl)ethyl]-2-N-propan-2-ylpyridine-2,6-dicarboxamide
CID 25024948
5-(difluoromethyl)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1H-pyrazole-3-carboxamide
CID 125447012
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 31883285
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 92510485
2-amino-N-[1-(4-fluorophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 55116256
2-chloro-N-[1-(4-methylsulfonylphenyl)ethyl]pyridine-4-carboxamide
CID 51257751
N-methylsulfonyl-2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 146154242
2-(aminomethyl)-N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119741182
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide
CID 95294639
3,4,5,6-tetrachloro-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyridine-2-carboxamide
CID 26468278

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide (CID 95138912) is N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide is C[C@@H](NC(=O)c1csc(-c2ncn[nH]2)n1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is CXTOHGFIVYZTSP-SECBINFHSA-N. The full InChI is InChI=1S/C15H15N5O3S2/c1-9(10-3-5-11(6-4-10)25(2,22)23)18-14(21)12-7-24-15(19-12)13-16-8-17-20-13/h3-9H,1-2H3,(H,18,21)(H,16,17,20)/t9-/m1/s1.
What are the key properties of N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide?
N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2-(1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 95138912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).