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'}

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Related Compounds

3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]quinazolin-4-one
CID 79765160
6-chloro-3-[(6-chloro-3-pyridinyl)methyl]quinazolin-4-one
CID 38963427
butyl 2-(6-chloro-4-oxoquinazolin-3-yl)acetate
CID 78791515
6-bromo-3-[(5-chlorothiophen-2-yl)methyl]quinazolin-4-one
CID 47112822
6-chloro-3-prop-2-enylquinazolin-4-one
CID 171354511
6-chloro-3-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]quinazolin-4-one
CID 38963071
2-(butylamino)-6-chloro-3,1-benzoxazin-4-one
CID 42695236
1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyrimidin-2-one
CID 79774257
6-chloro-3-[2-(4-ethoxyphenoxy)ethyl]quinazolin-4-one
CID 7587299
3-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-chloroquinazolin-4-one
CID 8005582
6-bromo-3-[(4-chlorophenyl)methyl]quinazolin-4-one
CID 800705
3-(2-bromoprop-2-enyl)-6-chloroquinazolin-4-one
CID 47357057

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).