(2S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide

C16H17N5OS — CID 99972085

IUPAC(2S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H](C(=O)NCc1csc(Cc2ccccc2)n1)n1cncn1
InChIInChI=1S/C16H17N5OS/c1-12(21-11-17-10-19-21)16(22)18-8-14-9-23-15(20-14)7-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3,(H,18,22)/t12-/m0/s1
InChIKeyZJJNMSRSQZTWJO-LBPRGKRZSA-N
MW327.41 g/mol
LogP2.20
Rot. Bonds6

About (2S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide

(2S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 99972085) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is (2S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID99972085
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name(2S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESC[C@@H](C(=O)NCc1csc(Cc2ccccc2)n1)n1cncn1
InChIInChI=1S/C16H17N5OS/c1-12(21-11-17-10-19-21)16(22)18-8-14-9-23-15(20-14)7-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3,(H,18,22)/t12-/m0/s1
InChIKeyZJJNMSRSQZTWJO-LBPRGKRZSA-N
XLogP2.20
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(2-fluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34950323
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-methylbenzamide
CID 108737632
(2R)-N-[[3-(phenoxymethyl)phenyl]methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94635448
(2S)-N-[(4-methoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34950547
N-[3-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]phenyl]-2-pyrazol-1-ylpropanamide
CID 46440831
N-[(4-bromophenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 61400915
(2S)-N-[(2-phenoxyphenyl)methyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 94810471
2-[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 119225580
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-phenoxyacetamide
CID 108737586
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-fluorobenzamide
CID 108760464
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-3-methylbenzamide
CID 108737581
N-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 60729141

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 99972085) is (2S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide is C[C@@H](C(=O)NCc1csc(Cc2ccccc2)n1)n1cncn1.
What is the InChIKey of (2S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is ZJJNMSRSQZTWJO-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-12(21-11-17-10-19-21)16(22)18-8-14-9-23-15(20-14)7-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3,(H,18,22)/t12-/m0/s1.
What are the key properties of (2S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide?
(2S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 327.41 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 99972085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).