2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-3-methylbutanamide

C9H11ClN4OS — CID 107257888

IUPAC2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-3-methylbutanamide
SMILESCC(C)C(Nc1nc(Cl)c(C#N)s1)C(N)=O
InChIInChI=1S/C9H11ClN4OS/c1-4(2)6(8(12)15)13-9-14-7(10)5(3-11)16-9/h4,6H,1-2H3,(H2,12,15)(H,13,14)
InChIKeyZOAREQATEDOUGS-UHFFFAOYSA-N
MW258.73 g/mol
LogP1.59
Rot. Bonds4

About 2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-3-methylbutanamide

2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-3-methylbutanamide (PubChem CID 107257888) has the molecular formula C9H11ClN4OS and a molecular weight of 258.73 g/mol. Its IUPAC name is 2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-3-methylbutanamide
PubChem CID107257888
Molecular FormulaC9H11ClN4OS
Molecular Weight258.73 g/mol
Exact Mass258.03
IUPAC Name2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-3-methylbutanamide
SMILESCC(C)C(Nc1nc(Cl)c(C#N)s1)C(N)=O
InChIInChI=1S/C9H11ClN4OS/c1-4(2)6(8(12)15)13-9-14-7(10)5(3-11)16-9/h4,6H,1-2H3,(H2,12,15)(H,13,14)
InChIKeyZOAREQATEDOUGS-UHFFFAOYSA-N
XLogP1.59
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-3-methylbutanamide?
The IUPAC name of 2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-3-methylbutanamide (CID 107257888) is 2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-3-methylbutanamide.
What is the SMILES notation for 2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-3-methylbutanamide?
The canonical SMILES for 2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-3-methylbutanamide is CC(C)C(Nc1nc(Cl)c(C#N)s1)C(N)=O.
What is the InChIKey of 2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-3-methylbutanamide?
The InChIKey is ZOAREQATEDOUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4OS/c1-4(2)6(8(12)15)13-9-14-7(10)5(3-11)16-9/h4,6H,1-2H3,(H2,12,15)(H,13,14).
What are the key properties of 2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-3-methylbutanamide?
2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-3-methylbutanamide has a molecular weight of 258.73 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-3-methylbutanamide is sourced from PubChem (CID 107257888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).