(2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]butan-2-amine

C16H20N4OS — CID 95311175

IUPAC(2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]butan-2-amine
SMILESCc1cnn([C@H](C)[C@H](C)NCc2cc(-c3cccs3)on2)c1
InChIInChI=1S/C16H20N4OS/c1-11-8-18-20(10-11)13(3)12(2)17-9-14-7-15(21-19-14)16-5-4-6-22-16/h4-8,10,12-13,17H,9H2,1-3H3/t12-,13+/m0/s1
InChIKeyDIRLBZVDSBBGDA-QWHCGFSZSA-N
MW316.43 g/mol
LogP3.65
Rot. Bonds6

About (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]butan-2-amine

(2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]butan-2-amine (PubChem CID 95311175) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name(2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]butan-2-amine
PubChem CID95311175
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name(2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]butan-2-amine
SMILESCc1cnn([C@H](C)[C@H](C)NCc2cc(-c3cccs3)on2)c1
InChIInChI=1S/C16H20N4OS/c1-11-8-18-20(10-11)13(3)12(2)17-9-14-7-15(21-19-14)16-5-4-6-22-16/h4-8,10,12-13,17H,9H2,1-3H3/t12-,13+/m0/s1
InChIKeyDIRLBZVDSBBGDA-QWHCGFSZSA-N
XLogP3.65
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]butan-2-amine?
The IUPAC name of (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]butan-2-amine (CID 95311175) is (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]butan-2-amine.
What is the SMILES notation for (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]butan-2-amine?
The canonical SMILES for (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]butan-2-amine is Cc1cnn([C@H](C)[C@H](C)NCc2cc(-c3cccs3)on2)c1.
What is the InChIKey of (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]butan-2-amine?
The InChIKey is DIRLBZVDSBBGDA-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-11-8-18-20(10-11)13(3)12(2)17-9-14-7-15(21-19-14)16-5-4-6-22-16/h4-8,10,12-13,17H,9H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]butan-2-amine?
(2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]butan-2-amine has a molecular weight of 316.43 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(4-methylpyrazol-1-yl)-N-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]butan-2-amine is sourced from PubChem (CID 95311175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).