2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-naphthalen-1-yl-1,4,6,8-tetrahydroquinazolin-5-one

C27H24N4OS — CID 4889814

IUPAC2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-naphthalen-1-yl-1,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=NC2c1cccc2ccccc12
InChIInChI=1S/C27H24N4OS/c1-27(2)14-20-23(21(32)15-27)24(18-11-7-9-16-8-3-4-10-17(16)18)30-25(28-20)31-26-29-19-12-5-6-13-22(19)33-26/h3-13,24H,14-15H2,1-2H3,(H2,28,29,30,31)
InChIKeyHHTYFBZBSUIIOA-UHFFFAOYSA-N
MW452.58 g/mol
LogP6.21
Rot. Bonds2

About 2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-naphthalen-1-yl-1,4,6,8-tetrahydroquinazolin-5-one

2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-naphthalen-1-yl-1,4,6,8-tetrahydroquinazolin-5-one (PubChem CID 4889814) has the molecular formula C27H24N4OS and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-naphthalen-1-yl-1,4,6,8-tetrahydroquinazolin-5-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-naphthalen-1-yl-1,4,6,8-tetrahydroquinazolin-5-one
PubChem CID4889814
Molecular FormulaC27H24N4OS
Molecular Weight452.58 g/mol
Exact Mass452.17
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-naphthalen-1-yl-1,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=NC2c1cccc2ccccc12
InChIInChI=1S/C27H24N4OS/c1-27(2)14-20-23(21(32)15-27)24(18-11-7-9-16-8-3-4-10-17(16)18)30-25(28-20)31-26-29-19-12-5-6-13-22(19)33-26/h3-13,24H,14-15H2,1-2H3,(H2,28,29,30,31)
InChIKeyHHTYFBZBSUIIOA-UHFFFAOYSA-N
XLogP6.21
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-naphthalen-1-yl-1,4,6,8-tetrahydroquinazolin-5-one with MolForge

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Related Compounds

2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-5-one
CID 4889109
(4S)-2-(1,3-benzothiazol-2-ylamino)-4-(4-methylphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 7325302
(4R)-N-(1,3-benzothiazol-2-yl)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1022504
(4R)-2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 7325304
(4S)-2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-3-ium-5-one
CID 135783839
(4S)-2-(1,3-benzoxazol-2-ylamino)-4-(2-methoxyphenyl)-7,7-dimethyl-1,4,6,8-tetrahydroquinazolin-5-one
CID 7356874
(12R)-9,9-dimethyl-12-naphthalen-1-yl-7,8,10,12-tetrahydrobenzo[a]acridin-11-one
CID 7231056
(4R)-7,7-dimethyl-4-naphthalen-1-yl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 7413488
7-(2-hydroxyphenyl)-10,10-dimethyl-7,9,11,12-tetrahydronaphtho[1,2-b]quinolin-8-one
CID 42597035
(4R)-2-(1,3-benzoxazol-2-ylamino)-7,7-dimethyl-4-pyridin-2-yl-1,4,6,8-tetrahydroquinazolin-5-one
CID 7227997
(4R)-N-(1,3-benzothiazol-2-yl)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92848370
7,7-dimethyl-10-naphthalen-1-yl-5,6,8,10-tetrahydroindeno[1,2-b]quinoline-9,11-dione
CID 2933264

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-naphthalen-1-yl-1,4,6,8-tetrahydroquinazolin-5-one?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-naphthalen-1-yl-1,4,6,8-tetrahydroquinazolin-5-one (CID 4889814) is 2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-naphthalen-1-yl-1,4,6,8-tetrahydroquinazolin-5-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-naphthalen-1-yl-1,4,6,8-tetrahydroquinazolin-5-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-naphthalen-1-yl-1,4,6,8-tetrahydroquinazolin-5-one is CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=NC2c1cccc2ccccc12.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-naphthalen-1-yl-1,4,6,8-tetrahydroquinazolin-5-one?
The InChIKey is HHTYFBZBSUIIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4OS/c1-27(2)14-20-23(21(32)15-27)24(18-11-7-9-16-8-3-4-10-17(16)18)30-25(28-20)31-26-29-19-12-5-6-13-22(19)33-26/h3-13,24H,14-15H2,1-2H3,(H2,28,29,30,31).
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-naphthalen-1-yl-1,4,6,8-tetrahydroquinazolin-5-one?
2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-naphthalen-1-yl-1,4,6,8-tetrahydroquinazolin-5-one has a molecular weight of 452.58 g/mol, XLogP of 6.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-naphthalen-1-yl-1,4,6,8-tetrahydroquinazolin-5-one is sourced from PubChem (CID 4889814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).