(2S,3R)-3-(4-methylpyrazol-1-yl)-N-(1,3-thiazol-4-ylmethyl)butan-2-amine

C12H18N4S — CID 95304965

IUPAC(2S,3R)-3-(4-methylpyrazol-1-yl)-N-(1,3-thiazol-4-ylmethyl)butan-2-amine
SMILESCc1cnn([C@H](C)[C@H](C)NCc2cscn2)c1
InChIInChI=1S/C12H18N4S/c1-9-4-15-16(6-9)11(3)10(2)13-5-12-7-17-8-14-12/h4,6-8,10-11,13H,5H2,1-3H3/t10-,11+/m0/s1
InChIKeyJNTBJZZAWSOKHG-WDEREUQCSA-N
MW250.37 g/mol
LogP2.39
Rot. Bonds5

About (2S,3R)-3-(4-methylpyrazol-1-yl)-N-(1,3-thiazol-4-ylmethyl)butan-2-amine

(2S,3R)-3-(4-methylpyrazol-1-yl)-N-(1,3-thiazol-4-ylmethyl)butan-2-amine (PubChem CID 95304965) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is (2S,3R)-3-(4-methylpyrazol-1-yl)-N-(1,3-thiazol-4-ylmethyl)butan-2-amine.

Molecular Properties

Compound Name(2S,3R)-3-(4-methylpyrazol-1-yl)-N-(1,3-thiazol-4-ylmethyl)butan-2-amine
PubChem CID95304965
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name(2S,3R)-3-(4-methylpyrazol-1-yl)-N-(1,3-thiazol-4-ylmethyl)butan-2-amine
SMILESCc1cnn([C@H](C)[C@H](C)NCc2cscn2)c1
InChIInChI=1S/C12H18N4S/c1-9-4-15-16(6-9)11(3)10(2)13-5-12-7-17-8-14-12/h4,6-8,10-11,13H,5H2,1-3H3/t10-,11+/m0/s1
InChIKeyJNTBJZZAWSOKHG-WDEREUQCSA-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,3R)-3-(4-methylpyrazol-1-yl)-N-(thiophen-3-ylmethyl)butan-2-amine
CID 95291194
N-[4-[[[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 95979431
(2R,3R)-3-(4-methylpyrazol-1-yl)-N-(pyridin-4-ylmethyl)butan-2-amine
CID 95286279
(2R,3R)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine
CID 95291818
(2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]butan-2-amine
CID 95311175
(2R,3S)-3-(4-methylpyrazol-1-yl)-N-(2-propan-2-yloxyethyl)butan-2-amine
CID 95285990
(2R,3R)-N-(1,3-benzothiazol-2-ylmethyl)-3-(4-methylpyrazol-1-yl)butan-2-amine
CID 95759659
6-methyl-2-[[[(2R,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]pyridin-3-ol
CID 95298588
2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile
CID 95613985
(2S,3R)-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine
CID 95287674
(1S)-1-(4-methylphenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 81349492
1-(3,5-dimethylphenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 78950293

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(4-methylpyrazol-1-yl)-N-(1,3-thiazol-4-ylmethyl)butan-2-amine?
The IUPAC name of (2S,3R)-3-(4-methylpyrazol-1-yl)-N-(1,3-thiazol-4-ylmethyl)butan-2-amine (CID 95304965) is (2S,3R)-3-(4-methylpyrazol-1-yl)-N-(1,3-thiazol-4-ylmethyl)butan-2-amine.
What is the SMILES notation for (2S,3R)-3-(4-methylpyrazol-1-yl)-N-(1,3-thiazol-4-ylmethyl)butan-2-amine?
The canonical SMILES for (2S,3R)-3-(4-methylpyrazol-1-yl)-N-(1,3-thiazol-4-ylmethyl)butan-2-amine is Cc1cnn([C@H](C)[C@H](C)NCc2cscn2)c1.
What is the InChIKey of (2S,3R)-3-(4-methylpyrazol-1-yl)-N-(1,3-thiazol-4-ylmethyl)butan-2-amine?
The InChIKey is JNTBJZZAWSOKHG-WDEREUQCSA-N. The full InChI is InChI=1S/C12H18N4S/c1-9-4-15-16(6-9)11(3)10(2)13-5-12-7-17-8-14-12/h4,6-8,10-11,13H,5H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of (2S,3R)-3-(4-methylpyrazol-1-yl)-N-(1,3-thiazol-4-ylmethyl)butan-2-amine?
(2S,3R)-3-(4-methylpyrazol-1-yl)-N-(1,3-thiazol-4-ylmethyl)butan-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)-3-(4-methylpyrazol-1-yl)-N-(1,3-thiazol-4-ylmethyl)butan-2-amine is sourced from PubChem (CID 95304965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).