8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methyl-1,4-dihydroquinazolin-2-one

C13H13ClN4OS — CID 168581198

IUPAC8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methyl-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cccc(NCc3cnc(Cl)s3)c2NC1=O
InChIInChI=1S/C13H13ClN4OS/c1-18-7-8-3-2-4-10(11(8)17-13(18)19)15-5-9-6-16-12(14)20-9/h2-4,6,15H,5,7H2,1H3,(H,17,19)
InChIKeyKMUXBBBYADHIMD-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.39
Rot. Bonds3

About 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methyl-1,4-dihydroquinazolin-2-one

8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methyl-1,4-dihydroquinazolin-2-one (PubChem CID 168581198) has the molecular formula C13H13ClN4OS and a molecular weight of 308.79 g/mol. Its IUPAC name is 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methyl-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methyl-1,4-dihydroquinazolin-2-one
PubChem CID168581198
Molecular FormulaC13H13ClN4OS
Molecular Weight308.79 g/mol
Exact Mass308.05
IUPAC Name8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methyl-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cccc(NCc3cnc(Cl)s3)c2NC1=O
InChIInChI=1S/C13H13ClN4OS/c1-18-7-8-3-2-4-10(11(8)17-13(18)19)15-5-9-6-16-12(14)20-9/h2-4,6,15H,5,7H2,1H3,(H,17,19)
InChIKeyKMUXBBBYADHIMD-UHFFFAOYSA-N
XLogP3.39
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1H-isoindol-4-amine
CID 168583874
8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methyl-1,4-benzoxazin-3-one
CID 168583782
8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one
CID 168581328
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-cyclopropyl-3H-isoindol-1-one
CID 168582484
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-2-[(1-methylpiperidin-4-yl)methoxy]aniline
CID 168582833
1-[3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-hydroxyphenyl]ethanone
CID 168580226
3-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-5-methylimidazolidine-2,4-dione
CID 168583817
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methyl-1H-indol-7-amine
CID 168580069
2-bromo-6-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzenethiol
CID 168583358
2-bromo-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168579944
3-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 168582038
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)aniline
CID 168583670

Frequently Asked Questions

What is the IUPAC name of 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methyl-1,4-dihydroquinazolin-2-one?
The IUPAC name of 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methyl-1,4-dihydroquinazolin-2-one (CID 168581198) is 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methyl-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methyl-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methyl-1,4-dihydroquinazolin-2-one is CN1Cc2cccc(NCc3cnc(Cl)s3)c2NC1=O.
What is the InChIKey of 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methyl-1,4-dihydroquinazolin-2-one?
The InChIKey is KMUXBBBYADHIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4OS/c1-18-7-8-3-2-4-10(11(8)17-13(18)19)15-5-9-6-16-12(14)20-9/h2-4,6,15H,5,7H2,1H3,(H,17,19).
What are the key properties of 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methyl-1,4-dihydroquinazolin-2-one?
8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methyl-1,4-dihydroquinazolin-2-one has a molecular weight of 308.79 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chloro-1,3-thiazol-5-yl)methylamino]-3-methyl-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 168581198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).