(4R)-2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one

C21H17FN4OS — CID 7325304

IUPAC(4R)-2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
SMILESO=C1CCCC2=C1[C@@H](c1ccc(F)cc1)N=C(Nc1nc3ccccc3s1)N2
InChIInChI=1S/C21H17FN4OS/c22-13-10-8-12(9-11-13)19-18-15(5-3-6-16(18)27)23-20(25-19)26-21-24-14-4-1-2-7-17(14)28-21/h1-2,4,7-11,19H,3,5-6H2,(H2,23,24,25,26)/t19-/m1/s1
InChIKeyRFROMTHAXRSRMI-LJQANCHMSA-N
MW392.46 g/mol
LogP4.55
Rot. Bonds2

About (4R)-2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one

(4R)-2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one (PubChem CID 7325304) has the molecular formula C21H17FN4OS and a molecular weight of 392.46 g/mol. Its IUPAC name is (4R)-2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one.

Molecular Properties

Compound Name(4R)-2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
PubChem CID7325304
Molecular FormulaC21H17FN4OS
Molecular Weight392.46 g/mol
Exact Mass392.11
IUPAC Name(4R)-2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
SMILESO=C1CCCC2=C1[C@@H](c1ccc(F)cc1)N=C(Nc1nc3ccccc3s1)N2
InChIInChI=1S/C21H17FN4OS/c22-13-10-8-12(9-11-13)19-18-15(5-3-6-16(18)27)23-20(25-19)26-21-24-14-4-1-2-7-17(14)28-21/h1-2,4,7-11,19H,3,5-6H2,(H2,23,24,25,26)/t19-/m1/s1
InChIKeyRFROMTHAXRSRMI-LJQANCHMSA-N
XLogP4.55
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-2-(1,3-benzothiazol-2-ylamino)-4-(4-methylphenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 7325302
2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-5-one
CID 4889109
2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-naphthalen-1-yl-1,4,6,8-tetrahydroquinazolin-5-one
CID 4889814
2-(1,3-benzoxazol-2-ylamino)-4-pyridin-4-yl-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 46926019
(4S)-2-(1,3-benzothiazol-2-ylamino)-4-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-3-ium-5-one
CID 135783733
(4S)-N-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1230530
(4S)-N-(1,3-benzothiazol-2-yl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92848336
2-(1,3-benzothiazol-2-ylamino)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxylic acid
CID 3151998
(4R)-N-(1,3-benzothiazol-2-yl)-2-methyl-4-(1-methylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51415048
2-amino-4-phenyl-4,6,7,8-tetrahydro-1H-quinazolin-5-one
CID 132518480
2-(1,3-benzothiazol-2-ylamino)-4-(4-chlorophenyl)-6-methyl-N-phenyl-1,4-dihydropyrimidine-5-carboxamide
CID 4886571
N-(1,3-benzothiazol-2-yl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 3693010

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The IUPAC name of (4R)-2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one (CID 7325304) is (4R)-2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one.
What is the SMILES notation for (4R)-2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The canonical SMILES for (4R)-2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one is O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)N=C(Nc1nc3ccccc3s1)N2.
What is the InChIKey of (4R)-2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
The InChIKey is RFROMTHAXRSRMI-LJQANCHMSA-N. The full InChI is InChI=1S/C21H17FN4OS/c22-13-10-8-12(9-11-13)19-18-15(5-3-6-16(18)27)23-20(25-19)26-21-24-14-4-1-2-7-17(14)28-21/h1-2,4,7-11,19H,3,5-6H2,(H2,23,24,25,26)/t19-/m1/s1.
What are the key properties of (4R)-2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one?
(4R)-2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one has a molecular weight of 392.46 g/mol, XLogP of 4.55, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(1,3-benzothiazol-2-ylamino)-4-(4-fluorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-5-one is sourced from PubChem (CID 7325304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).