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

C12H18N4S — CID 95286014

IUPAC(2R,3S)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
SMILESCc1ncc(CN[C@H](C)[C@H](C)n2cccn2)s1
InChIInChI=1S/C12H18N4S/c1-9(10(2)16-6-4-5-15-16)13-7-12-8-14-11(3)17-12/h4-6,8-10,13H,7H2,1-3H3/t9-,10+/m1/s1
InChIKeyDBYDKQGJISCOHM-ZJUUUORDSA-N
MW250.37 g/mol
LogP2.39
Rot. Bonds5

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

(2R,3S)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine (PubChem CID 95286014) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is (2R,3S)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine.

Molecular Properties

Compound Name(2R,3S)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
PubChem CID95286014
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name(2R,3S)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
SMILESCc1ncc(CN[C@H](C)[C@H](C)n2cccn2)s1
InChIInChI=1S/C12H18N4S/c1-9(10(2)16-6-4-5-15-16)13-7-12-8-14-11(3)17-12/h4-6,8-10,13H,7H2,1-3H3/t9-,10+/m1/s1
InChIKeyDBYDKQGJISCOHM-ZJUUUORDSA-N
XLogP2.39
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine?
The IUPAC name of (2R,3S)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine (CID 95286014) is (2R,3S)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine.
What is the SMILES notation for (2R,3S)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine?
The canonical SMILES for (2R,3S)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine is Cc1ncc(CN[C@H](C)[C@H](C)n2cccn2)s1.
What is the InChIKey of (2R,3S)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine?
The InChIKey is DBYDKQGJISCOHM-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H18N4S/c1-9(10(2)16-6-4-5-15-16)13-7-12-8-14-11(3)17-12/h4-6,8-10,13H,7H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of (2R,3S)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine?
(2R,3S)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine has a molecular weight of 250.37 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine is sourced from PubChem (CID 95286014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).