3-[[2-(butylamino)-1,3-thiazol-5-yl]methyl]-6-chloroquinazolin-4-one

C16H17ClN4OS — CID 162660199

IUPAC3-[[2-(butylamino)-1,3-thiazol-5-yl]methyl]-6-chloroquinazolin-4-one
SMILESCCCCNc1ncc(Cn2cnc3ccc(Cl)cc3c2=O)s1
InChIInChI=1S/C16H17ClN4OS/c1-2-3-6-18-16-19-8-12(23-16)9-21-10-20-14-5-4-11(17)7-13(14)15(21)22/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,18,19)
InChIKeyCUANSBRTPIETTO-UHFFFAOYSA-N
MW348.86 g/mol
LogP3.77
Rot. Bonds6

About 3-[[2-(butylamino)-1,3-thiazol-5-yl]methyl]-6-chloroquinazolin-4-one

3-[[2-(butylamino)-1,3-thiazol-5-yl]methyl]-6-chloroquinazolin-4-one (PubChem CID 162660199) has the molecular formula C16H17ClN4OS and a molecular weight of 348.86 g/mol. Its IUPAC name is 3-[[2-(butylamino)-1,3-thiazol-5-yl]methyl]-6-chloroquinazolin-4-one.

Molecular Properties

Compound Name3-[[2-(butylamino)-1,3-thiazol-5-yl]methyl]-6-chloroquinazolin-4-one
PubChem CID162660199
Molecular FormulaC16H17ClN4OS
Molecular Weight348.86 g/mol
Exact Mass348.08
IUPAC Name3-[[2-(butylamino)-1,3-thiazol-5-yl]methyl]-6-chloroquinazolin-4-one
SMILESCCCCNc1ncc(Cn2cnc3ccc(Cl)cc3c2=O)s1
InChIInChI=1S/C16H17ClN4OS/c1-2-3-6-18-16-19-8-12(23-16)9-21-10-20-14-5-4-11(17)7-13(14)15(21)22/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,18,19)
InChIKeyCUANSBRTPIETTO-UHFFFAOYSA-N
XLogP3.77
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[2-(butylamino)-1,3-thiazol-5-yl]methyl]-6-chloroquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(butylamino)-1,3-thiazol-5-yl]methyl]-6-chloroquinazolin-4-one?
The IUPAC name of 3-[[2-(butylamino)-1,3-thiazol-5-yl]methyl]-6-chloroquinazolin-4-one (CID 162660199) is 3-[[2-(butylamino)-1,3-thiazol-5-yl]methyl]-6-chloroquinazolin-4-one.
What is the SMILES notation for 3-[[2-(butylamino)-1,3-thiazol-5-yl]methyl]-6-chloroquinazolin-4-one?
The canonical SMILES for 3-[[2-(butylamino)-1,3-thiazol-5-yl]methyl]-6-chloroquinazolin-4-one is CCCCNc1ncc(Cn2cnc3ccc(Cl)cc3c2=O)s1.
What is the InChIKey of 3-[[2-(butylamino)-1,3-thiazol-5-yl]methyl]-6-chloroquinazolin-4-one?
The InChIKey is CUANSBRTPIETTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4OS/c1-2-3-6-18-16-19-8-12(23-16)9-21-10-20-14-5-4-11(17)7-13(14)15(21)22/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,18,19).
What are the key properties of 3-[[2-(butylamino)-1,3-thiazol-5-yl]methyl]-6-chloroquinazolin-4-one?
3-[[2-(butylamino)-1,3-thiazol-5-yl]methyl]-6-chloroquinazolin-4-one has a molecular weight of 348.86 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(butylamino)-1,3-thiazol-5-yl]methyl]-6-chloroquinazolin-4-one is sourced from PubChem (CID 162660199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).