3-methyl-5-(4-phenylbutan-2-ylamino)-1,2-thiazole-4-carbonitrile

C15H17N3S — CID 79375393

IUPAC3-methyl-5-(4-phenylbutan-2-ylamino)-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NC(C)CCc2ccccc2)c1C#N
InChIInChI=1S/C15H17N3S/c1-11(8-9-13-6-4-3-5-7-13)17-15-14(10-16)12(2)18-19-15/h3-7,11,17H,8-9H2,1-2H3
InChIKeyJIKIZUUFOHJZLX-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.76
Rot. Bonds5

About 3-methyl-5-(4-phenylbutan-2-ylamino)-1,2-thiazole-4-carbonitrile

3-methyl-5-(4-phenylbutan-2-ylamino)-1,2-thiazole-4-carbonitrile (PubChem CID 79375393) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-methyl-5-(4-phenylbutan-2-ylamino)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-(4-phenylbutan-2-ylamino)-1,2-thiazole-4-carbonitrile
PubChem CID79375393
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name3-methyl-5-(4-phenylbutan-2-ylamino)-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NC(C)CCc2ccccc2)c1C#N
InChIInChI=1S/C15H17N3S/c1-11(8-9-13-6-4-3-5-7-13)17-15-14(10-16)12(2)18-19-15/h3-7,11,17H,8-9H2,1-2H3
InChIKeyJIKIZUUFOHJZLX-UHFFFAOYSA-N
XLogP3.76
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(4-phenylbutan-2-ylamino)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-methyl-5-(4-phenylbutan-2-ylamino)-1,2-thiazole-4-carbonitrile (CID 79375393) is 3-methyl-5-(4-phenylbutan-2-ylamino)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-5-(4-phenylbutan-2-ylamino)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-methyl-5-(4-phenylbutan-2-ylamino)-1,2-thiazole-4-carbonitrile is Cc1nsc(NC(C)CCc2ccccc2)c1C#N.
What is the InChIKey of 3-methyl-5-(4-phenylbutan-2-ylamino)-1,2-thiazole-4-carbonitrile?
The InChIKey is JIKIZUUFOHJZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-11(8-9-13-6-4-3-5-7-13)17-15-14(10-16)12(2)18-19-15/h3-7,11,17H,8-9H2,1-2H3.
What are the key properties of 3-methyl-5-(4-phenylbutan-2-ylamino)-1,2-thiazole-4-carbonitrile?
3-methyl-5-(4-phenylbutan-2-ylamino)-1,2-thiazole-4-carbonitrile has a molecular weight of 271.39 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-phenylbutan-2-ylamino)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79375393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).