(2S,3R)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine

C17H20N4S — CID 95281606

IUPAC(2S,3R)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
SMILESC[C@H](NCc1cnc(-c2ccccc2)s1)[C@@H](C)n1cccn1
InChIInChI=1S/C17H20N4S/c1-13(14(2)21-10-6-9-20-21)18-11-16-12-19-17(22-16)15-7-4-3-5-8-15/h3-10,12-14,18H,11H2,1-2H3/t13-,14+/m0/s1
InChIKeyZLZVEJZFASRVEB-UONOGXRCSA-N
MW312.44 g/mol
LogP3.75
Rot. Bonds6

About (2S,3R)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine

(2S,3R)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine (PubChem CID 95281606) has the molecular formula C17H20N4S and a molecular weight of 312.44 g/mol. Its IUPAC name is (2S,3R)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine.

Molecular Properties

Compound Name(2S,3R)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
PubChem CID95281606
Molecular FormulaC17H20N4S
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC Name(2S,3R)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
SMILESC[C@H](NCc1cnc(-c2ccccc2)s1)[C@@H](C)n1cccn1
InChIInChI=1S/C17H20N4S/c1-13(14(2)21-10-6-9-20-21)18-11-16-12-19-17(22-16)15-7-4-3-5-8-15/h3-10,12-14,18H,11H2,1-2H3/t13-,14+/m0/s1
InChIKeyZLZVEJZFASRVEB-UONOGXRCSA-N
XLogP3.75
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine?
The IUPAC name of (2S,3R)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine (CID 95281606) is (2S,3R)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine.
What is the SMILES notation for (2S,3R)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine?
The canonical SMILES for (2S,3R)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine is C[C@H](NCc1cnc(-c2ccccc2)s1)[C@@H](C)n1cccn1.
What is the InChIKey of (2S,3R)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine?
The InChIKey is ZLZVEJZFASRVEB-UONOGXRCSA-N. The full InChI is InChI=1S/C17H20N4S/c1-13(14(2)21-10-6-9-20-21)18-11-16-12-19-17(22-16)15-7-4-3-5-8-15/h3-10,12-14,18H,11H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of (2S,3R)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine?
(2S,3R)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine has a molecular weight of 312.44 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine is sourced from PubChem (CID 95281606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).