(2S)-N,2-dimethyl-3-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4H-1,4-benzothiazine-6-carboxamide

C20H18N4O3S — CID 135787529

IUPAC(2S)-N,2-dimethyl-3-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4H-1,4-benzothiazine-6-carboxamide
SMILESC[C@@H]1Sc2ccc(C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)cc2NC1=O
InChIInChI=1S/C20H18N4O3S/c1-11-18(25)22-15-9-12(7-8-16(15)28-11)20(27)24(2)10-17-21-14-6-4-3-5-13(14)19(26)23-17/h3-9,11H,10H2,1-2H3,(H,22,25)(H,21,23,26)/t11-/m0/s1
InChIKeyFQFNIJADPGEBML-NSHDSACASA-N
MW394.46 g/mol
LogP2.63
Rot. Bonds3

About (2S)-N,2-dimethyl-3-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4H-1,4-benzothiazine-6-carboxamide

(2S)-N,2-dimethyl-3-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 135787529) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is (2S)-N,2-dimethyl-3-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2S)-N,2-dimethyl-3-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4H-1,4-benzothiazine-6-carboxamide
PubChem CID135787529
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name(2S)-N,2-dimethyl-3-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4H-1,4-benzothiazine-6-carboxamide
SMILESC[C@@H]1Sc2ccc(C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)cc2NC1=O
InChIInChI=1S/C20H18N4O3S/c1-11-18(25)22-15-9-12(7-8-16(15)28-11)20(27)24(2)10-17-21-14-6-4-3-5-13(14)19(26)23-17/h3-9,11H,10H2,1-2H3,(H,22,25)(H,21,23,26)/t11-/m0/s1
InChIKeyFQFNIJADPGEBML-NSHDSACASA-N
XLogP2.63
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N,2-dimethyl-3-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4H-1,4-benzothiazine-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-methyl-3-oxo-N-propyl-4H-1,4-benzothiazine-6-carboxamide
CID 135920628
(2S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-methyl-3-oxo-N-propyl-4H-1,4-benzothiazine-6-carboxamide
CID 135920627
3-chloro-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135570413
N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]furan-3-carboxamide
CID 135941989
5-acetamido-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiophene-2-carboxamide
CID 135886880
N,3-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]furan-2-carboxamide
CID 135570319
4-methyl-N-[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]benzamide
CID 135903821
N-methyl-4-[(2-methylphenyl)sulfamoyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135971089
N-methyl-2-naphthalen-1-yl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135690319
N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 135899747
3-(cyclopropanecarbonylamino)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]naphthalene-2-carboxamide
CID 135876422
3-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135697663

Frequently Asked Questions

What is the IUPAC name of (2S)-N,2-dimethyl-3-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2S)-N,2-dimethyl-3-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4H-1,4-benzothiazine-6-carboxamide (CID 135787529) is (2S)-N,2-dimethyl-3-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2S)-N,2-dimethyl-3-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2S)-N,2-dimethyl-3-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4H-1,4-benzothiazine-6-carboxamide is C[C@@H]1Sc2ccc(C(=O)N(C)Cc3nc4ccccc4c(=O)[nH]3)cc2NC1=O.
What is the InChIKey of (2S)-N,2-dimethyl-3-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is FQFNIJADPGEBML-NSHDSACASA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-11-18(25)22-15-9-12(7-8-16(15)28-11)20(27)24(2)10-17-21-14-6-4-3-5-13(14)19(26)23-17/h3-9,11H,10H2,1-2H3,(H,22,25)(H,21,23,26)/t11-/m0/s1.
What are the key properties of (2S)-N,2-dimethyl-3-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4H-1,4-benzothiazine-6-carboxamide?
(2S)-N,2-dimethyl-3-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 394.46 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,2-dimethyl-3-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 135787529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).