(2S,3R)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine

C12H18N4S — CID 95277581

IUPAC(2S,3R)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
SMILESCc1nc(CN[C@@H](C)[C@@H](C)n2cccn2)cs1
InChIInChI=1S/C12H18N4S/c1-9(10(2)16-6-4-5-14-16)13-7-12-8-17-11(3)15-12/h4-6,8-10,13H,7H2,1-3H3/t9-,10+/m0/s1
InChIKeyBWPMZSYZCCCEJD-VHSXEESVSA-N
MW250.37 g/mol
LogP2.39
Rot. Bonds5

About (2S,3R)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine

(2S,3R)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine (PubChem CID 95277581) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is (2S,3R)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine.

Molecular Properties

Compound Name(2S,3R)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
PubChem CID95277581
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name(2S,3R)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
SMILESCc1nc(CN[C@@H](C)[C@@H](C)n2cccn2)cs1
InChIInChI=1S/C12H18N4S/c1-9(10(2)16-6-4-5-14-16)13-7-12-8-17-11(3)15-12/h4-6,8-10,13H,7H2,1-3H3/t9-,10+/m0/s1
InChIKeyBWPMZSYZCCCEJD-VHSXEESVSA-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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Related Compounds

(2R,3S)-3-pyrazol-1-yl-N-(pyridin-2-ylmethyl)butan-2-amine
CID 95274019
(2R,3S)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95286014
(2S,3S)-3-pyrazol-1-yl-N-(pyridin-4-ylmethyl)butan-2-amine
CID 95277106
(2R,3R)-N-[(2-methyl-3-pyridinyl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95274249
9-methyl-2-[(3-pyrazol-1-ylbutan-2-ylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 56781911
9-methyl-2-[[[(2R,3R)-3-pyrazol-1-ylbutan-2-yl]amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 95613880
(2S,3R)-N-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 96500967
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-pyrazol-1-ylpyridin-3-amine
CID 43704477
1-chloro-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine
CID 79245829
(1R)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-pyridin-4-ylethanamine
CID 28781245
(2S,3R)-3-pyrazol-1-yl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]butan-2-amine
CID 95345421
(2R,3R)-N-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95345368

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine?
The IUPAC name of (2S,3R)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine (CID 95277581) is (2S,3R)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine.
What is the SMILES notation for (2S,3R)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine?
The canonical SMILES for (2S,3R)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine is Cc1nc(CN[C@@H](C)[C@@H](C)n2cccn2)cs1.
What is the InChIKey of (2S,3R)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine?
The InChIKey is BWPMZSYZCCCEJD-VHSXEESVSA-N. The full InChI is InChI=1S/C12H18N4S/c1-9(10(2)16-6-4-5-14-16)13-7-12-8-17-11(3)15-12/h4-6,8-10,13H,7H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of (2S,3R)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine?
(2S,3R)-N-[(2-methyl-1,3-thiazol-4-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 (2S,3R)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine is sourced from PubChem (CID 95277581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).