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

C22H22N5OS+ — CID 135783839

IUPAC(4S)-2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-3-ium-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=[NH+][C@H]2c1cccnc1
InChIInChI=1S/C22H21N5OS/c1-22(2)10-15-18(16(28)11-22)19(13-6-5-9-23-12-13)26-20(24-15)27-21-25-14-7-3-4-8-17(14)29-21/h3-9,12,19H,10-11H2,1-2H3,(H2,24,25,26,27)/p+1/t19-/m0/s1
InChIKeyXGQDZOFQHOMEGP-IBGZPJMESA-O
MW404.52 g/mol
LogP2.53
Rot. Bonds2

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

(4S)-2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-3-ium-5-one (PubChem CID 135783839) has the molecular formula C22H22N5OS+ and a molecular weight of 404.52 g/mol. Its IUPAC name is (4S)-2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-3-ium-5-one.

Molecular Properties

Compound Name(4S)-2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-3-ium-5-one
PubChem CID135783839
Molecular FormulaC22H22N5OS+
Molecular Weight404.52 g/mol
Exact Mass404.15
IUPAC Name(4S)-2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-3-ium-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=[NH+][C@H]2c1cccnc1
InChIInChI=1S/C22H21N5OS/c1-22(2)10-15-18(16(28)11-22)19(13-6-5-9-23-12-13)26-20(24-15)27-21-25-14-7-3-4-8-17(14)29-21/h3-9,12,19H,10-11H2,1-2H3,(H2,24,25,26,27)/p+1/t19-/m0/s1
InChIKeyXGQDZOFQHOMEGP-IBGZPJMESA-O
XLogP2.53
TPSA80.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-(2-chlorophenyl)-4,6,7,8-tetrahydro-1H-quinazolin-3-ium-5-one
CID 135783733
(4R)-N-(6-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92905273
2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-naphthalen-1-yl-1,4,6,8-tetrahydroquinazolin-5-one
CID 4889814
(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
2,3-dichloro-9,9-dimethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 170908421
(6R)-2,3,9,9-tetramethyl-6-pyridin-3-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 713973
(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
(5R)-1,8,8-trimethyl-5-pyridin-3-yl-5,7,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6-trione
CID 7150588
(4R)-7,7-dimethyl-2-phenyl-4-pyridin-3-yl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 7119546
(4S)-7,7-dimethyl-2-phenyl-4-pyridin-3-yl-4,6,8,9-tetrahydro-1H-pyrazolo[3,4-b]quinoline-3,5-dione
CID 7119545
(4R)-2-(1,3-benzothiazol-2-ylamino)-N-(2-ethylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidin-3-ium-4-carboxamide
CID 135554572

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-3-ium-5-one?
The IUPAC name of (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) is (4S)-2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-3-ium-5-one.
What is the SMILES notation for (4S)-2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-3-ium-5-one?
The canonical SMILES for (4S)-2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-3-ium-5-one is CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=[NH+][C@H]2c1cccnc1.
What is the InChIKey of (4S)-2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-3-ium-5-one?
The InChIKey is XGQDZOFQHOMEGP-IBGZPJMESA-O. The full InChI is InChI=1S/C22H21N5OS/c1-22(2)10-15-18(16(28)11-22)19(13-6-5-9-23-12-13)26-20(24-15)27-21-25-14-7-3-4-8-17(14)29-21/h3-9,12,19H,10-11H2,1-2H3,(H2,24,25,26,27)/p+1/t19-/m0/s1.
What are the key properties of (4S)-2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-3-ium-5-one?
(4S)-2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-3-ium-5-one has a molecular weight of 404.52 g/mol, XLogP of 2.53, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(1,3-benzothiazol-2-ylamino)-7,7-dimethyl-4-pyridin-3-yl-1,4,6,8-tetrahydroquinazolin-3-ium-5-one is sourced from PubChem (CID 135783839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).