2-benzyl-N-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide

C18H21N5OS — CID 97042057

IUPAC2-benzyl-N-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCCCn1ncnc1[C@H](C)NC(=O)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C18H21N5OS/c1-3-9-23-17(19-12-20-23)13(2)21-18(24)15-11-25-16(22-15)10-14-7-5-4-6-8-14/h4-8,11-13H,3,9-10H2,1-2H3,(H,21,24)/t13-/m0/s1
InChIKeyVHDYQANXWPSZSY-ZDUSSCGKSA-N
MW355.47 g/mol
LogP3.23
Rot. Bonds7

About 2-benzyl-N-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide

2-benzyl-N-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 97042057) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is 2-benzyl-N-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-benzyl-N-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID97042057
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name2-benzyl-N-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCCCn1ncnc1[C@H](C)NC(=O)c1csc(Cc2ccccc2)n1
InChIInChI=1S/C18H21N5OS/c1-3-9-23-17(19-12-20-23)13(2)21-18(24)15-11-25-16(22-15)10-14-7-5-4-6-8-14/h4-8,11-13H,3,9-10H2,1-2H3,(H,21,24)/t13-/m0/s1
InChIKeyVHDYQANXWPSZSY-ZDUSSCGKSA-N
XLogP3.23
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzyl-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 38766578
N-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 125446457
N-[(2S)-1-aminopropan-2-yl]-2-benzyl-1,3-thiazole-4-carboxamide
CID 120508270
1-propan-2-yl-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]pyrazole-3-carboxamide
CID 119065761
2-benzyl-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 70751053
2-benzyl-N-ethyl-1,3-thiazole-4-carboxamide
CID 38018562
2-phenyl-N-[(1R)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 97196202
N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]-3-pyridin-3-ylpropanamide
CID 118784796
(2R)-2-[[2-[(4-methylphenyl)methyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 120526918
2-(2-methylbenzimidazol-1-yl)-N-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 125161067
2-benzyl-N-[1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]ethyl]-1,3-thiazole-4-carboxamide
CID 67289119
(2S)-2-[[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoic acid
CID 119366724

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-benzyl-N-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide (CID 97042057) is 2-benzyl-N-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-benzyl-N-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-benzyl-N-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide is CCCn1ncnc1[C@H](C)NC(=O)c1csc(Cc2ccccc2)n1.
What is the InChIKey of 2-benzyl-N-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is VHDYQANXWPSZSY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-3-9-23-17(19-12-20-23)13(2)21-18(24)15-11-25-16(22-15)10-14-7-5-4-6-8-14/h4-8,11-13H,3,9-10H2,1-2H3,(H,21,24)/t13-/m0/s1.
What are the key properties of 2-benzyl-N-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide?
2-benzyl-N-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 355.47 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(1S)-1-(2-propyl-1,2,4-triazol-3-yl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 97042057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).