5-(5-amino-2-cyclopropyl-1,3-thiazol-4-yl)-2-methoxybenzonitrile

C14H13N3OS — CID 65336405

IUPAC5-(5-amino-2-cyclopropyl-1,3-thiazol-4-yl)-2-methoxybenzonitrile
SMILESCOc1ccc(-c2nc(C3CC3)sc2N)cc1C#N
InChIInChI=1S/C14H13N3OS/c1-18-11-5-4-9(6-10(11)7-15)12-13(16)19-14(17-12)8-2-3-8/h4-6,8H,2-3,16H2,1H3
InChIKeyJNRIEKVYXMXFLE-UHFFFAOYSA-N
MW271.35 g/mol
LogP3.15
Rot. Bonds3

About 5-(5-amino-2-cyclopropyl-1,3-thiazol-4-yl)-2-methoxybenzonitrile

5-(5-amino-2-cyclopropyl-1,3-thiazol-4-yl)-2-methoxybenzonitrile (PubChem CID 65336405) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is 5-(5-amino-2-cyclopropyl-1,3-thiazol-4-yl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-(5-amino-2-cyclopropyl-1,3-thiazol-4-yl)-2-methoxybenzonitrile
PubChem CID65336405
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC Name5-(5-amino-2-cyclopropyl-1,3-thiazol-4-yl)-2-methoxybenzonitrile
SMILESCOc1ccc(-c2nc(C3CC3)sc2N)cc1C#N
InChIInChI=1S/C14H13N3OS/c1-18-11-5-4-9(6-10(11)7-15)12-13(16)19-14(17-12)8-2-3-8/h4-6,8H,2-3,16H2,1H3
InChIKeyJNRIEKVYXMXFLE-UHFFFAOYSA-N
XLogP3.15
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-2-cyclopropyl-1,3-thiazol-4-yl)-2-methoxybenzonitrile?
The IUPAC name of 5-(5-amino-2-cyclopropyl-1,3-thiazol-4-yl)-2-methoxybenzonitrile (CID 65336405) is 5-(5-amino-2-cyclopropyl-1,3-thiazol-4-yl)-2-methoxybenzonitrile.
What is the SMILES notation for 5-(5-amino-2-cyclopropyl-1,3-thiazol-4-yl)-2-methoxybenzonitrile?
The canonical SMILES for 5-(5-amino-2-cyclopropyl-1,3-thiazol-4-yl)-2-methoxybenzonitrile is COc1ccc(-c2nc(C3CC3)sc2N)cc1C#N.
What is the InChIKey of 5-(5-amino-2-cyclopropyl-1,3-thiazol-4-yl)-2-methoxybenzonitrile?
The InChIKey is JNRIEKVYXMXFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-18-11-5-4-9(6-10(11)7-15)12-13(16)19-14(17-12)8-2-3-8/h4-6,8H,2-3,16H2,1H3.
What are the key properties of 5-(5-amino-2-cyclopropyl-1,3-thiazol-4-yl)-2-methoxybenzonitrile?
5-(5-amino-2-cyclopropyl-1,3-thiazol-4-yl)-2-methoxybenzonitrile has a molecular weight of 271.35 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-2-cyclopropyl-1,3-thiazol-4-yl)-2-methoxybenzonitrile is sourced from PubChem (CID 65336405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).