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

C11H13N5S — CID 79376250

IUPAC5-(1-imidazol-1-ylpropan-2-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NC(C)Cn2ccnc2)c1C#N
InChIInChI=1S/C11H13N5S/c1-8(6-16-4-3-13-7-16)14-11-10(5-12)9(2)15-17-11/h3-4,7-8,14H,6H2,1-2H3
InChIKeyXCNYGZBRUCKJEP-UHFFFAOYSA-N
MW247.33 g/mol
LogP2.02
Rot. Bonds4

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

5-(1-imidazol-1-ylpropan-2-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile (PubChem CID 79376250) has the molecular formula C11H13N5S and a molecular weight of 247.33 g/mol. Its IUPAC name is 5-(1-imidazol-1-ylpropan-2-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-(1-imidazol-1-ylpropan-2-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile
PubChem CID79376250
Molecular FormulaC11H13N5S
Molecular Weight247.33 g/mol
Exact Mass247.09
IUPAC Name5-(1-imidazol-1-ylpropan-2-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile
SMILESCc1nsc(NC(C)Cn2ccnc2)c1C#N
InChIInChI=1S/C11H13N5S/c1-8(6-16-4-3-13-7-16)14-11-10(5-12)9(2)15-17-11/h3-4,7-8,14H,6H2,1-2H3
InChIKeyXCNYGZBRUCKJEP-UHFFFAOYSA-N
XLogP2.02
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1-imidazol-1-ylpropan-2-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-(1-imidazol-1-ylpropan-2-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile (CID 79376250) is 5-(1-imidazol-1-ylpropan-2-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-(1-imidazol-1-ylpropan-2-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-(1-imidazol-1-ylpropan-2-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile is Cc1nsc(NC(C)Cn2ccnc2)c1C#N.
What is the InChIKey of 5-(1-imidazol-1-ylpropan-2-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile?
The InChIKey is XCNYGZBRUCKJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5S/c1-8(6-16-4-3-13-7-16)14-11-10(5-12)9(2)15-17-11/h3-4,7-8,14H,6H2,1-2H3.
What are the key properties of 5-(1-imidazol-1-ylpropan-2-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile?
5-(1-imidazol-1-ylpropan-2-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile has a molecular weight of 247.33 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-imidazol-1-ylpropan-2-ylamino)-3-methyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 79376250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).