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

C13H19N5OS — CID 95237231

IUPACN-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
SMILESCC[C@H](C)c1csc(N(C)C(=O)CCn2cncn2)n1
InChIInChI=1S/C13H19N5OS/c1-4-10(2)11-7-20-13(16-11)17(3)12(19)5-6-18-9-14-8-15-18/h7-10H,4-6H2,1-3H3/t10-/m0/s1
InChIKeyQOYNGHJCDQGRQE-JTQLQIEISA-N
MW293.40 g/mol
LogP2.30
Rot. Bonds6

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

N-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 95237231) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is N-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID95237231
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC NameN-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide
SMILESCC[C@H](C)c1csc(N(C)C(=O)CCn2cncn2)n1
InChIInChI=1S/C13H19N5OS/c1-4-10(2)11-7-20-13(16-11)17(3)12(19)5-6-18-9-14-8-15-18/h7-10H,4-6H2,1-3H3/t10-/m0/s1
InChIKeyQOYNGHJCDQGRQE-JTQLQIEISA-N
XLogP2.30
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide (CID 95237231) is N-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide is CC[C@H](C)c1csc(N(C)C(=O)CCn2cncn2)n1.
What is the InChIKey of N-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is QOYNGHJCDQGRQE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N5OS/c1-4-10(2)11-7-20-13(16-11)17(3)12(19)5-6-18-9-14-8-15-18/h7-10H,4-6H2,1-3H3/t10-/m0/s1.
What are the key properties of N-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide?
N-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 293.40 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-butan-2-yl]-1,3-thiazol-2-yl]-N-methyl-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 95237231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).