(2R)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-methyl-3-oxo-N-propyl-4H-1,4-benzothiazine-6-carboxamide

C22H21ClN4O3S — CID 135920628

IUPAC(2R)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-methyl-3-oxo-N-propyl-4H-1,4-benzothiazine-6-carboxamide
SMILESCCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2
InChIInChI=1S/C22H21ClN4O3S/c1-3-8-27(11-19-24-16-10-14(23)5-6-15(16)21(29)26-19)22(30)13-4-7-18-17(9-13)25-20(28)12(2)31-18/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,25,28)(H,24,26,29)/t12-/m1/s1
InChIKeyWCNAKGQBFQUKCA-GFCCVEGCSA-N
MW456.96 g/mol
LogP4.06
Rot. Bonds5

About (2R)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-methyl-3-oxo-N-propyl-4H-1,4-benzothiazine-6-carboxamide

(2R)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-methyl-3-oxo-N-propyl-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 135920628) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is (2R)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-methyl-3-oxo-N-propyl-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-methyl-3-oxo-N-propyl-4H-1,4-benzothiazine-6-carboxamide
PubChem CID135920628
Molecular FormulaC22H21ClN4O3S
Molecular Weight456.96 g/mol
Exact Mass456.10
IUPAC Name(2R)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-methyl-3-oxo-N-propyl-4H-1,4-benzothiazine-6-carboxamide
SMILESCCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2
InChIInChI=1S/C22H21ClN4O3S/c1-3-8-27(11-19-24-16-10-14(23)5-6-15(16)21(29)26-19)22(30)13-4-7-18-17(9-13)25-20(28)12(2)31-18/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,25,28)(H,24,26,29)/t12-/m1/s1
InChIKeyWCNAKGQBFQUKCA-GFCCVEGCSA-N
XLogP4.06
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-methyl-3-oxo-N-propyl-4H-1,4-benzothiazine-6-carboxamide with MolForge

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Related Compounds

(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
(2S)-N,2-dimethyl-3-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4H-1,4-benzothiazine-6-carboxamide
CID 135787529
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3,5-dimethoxy-4-methyl-N-propylbenzamide
CID 135962428
3-chloro-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyl-1-benzothiophene-2-carboxamide
CID 135888519
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-methyl-N-propylfuran-2-carboxamide
CID 135904299
(1S,2R,4S,5S)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propyltricyclo[3.2.1.02,4]octane-3-carboxamide
CID 137048436
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3,5-dimethyl-N-propyl-1,2-oxazole-4-carboxamide
CID 135583708
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-4-oxo-3-prop-2-enyl-N-propyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 137294578
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-4-[[(2R)-oxolan-2-yl]methoxy]-N-propylbenzamide
CID 135936084
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(methylamino)-N-propylacetamide;hydrochloride
CID 137131264
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-4-(4-ethylphenyl)-4-oxo-N-propylbutanamide
CID 135962404
4-(2-amino-2-oxoethoxy)-3-chloro-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-5-methoxy-N-propylbenzamide
CID 135737967

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-methyl-3-oxo-N-propyl-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (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) is (2R)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-methyl-3-oxo-N-propyl-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2R)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-methyl-3-oxo-N-propyl-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2R)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-methyl-3-oxo-N-propyl-4H-1,4-benzothiazine-6-carboxamide is CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc2c(c1)NC(=O)[C@@H](C)S2.
What is the InChIKey of (2R)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-methyl-3-oxo-N-propyl-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is WCNAKGQBFQUKCA-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-3-8-27(11-19-24-16-10-14(23)5-6-15(16)21(29)26-19)22(30)13-4-7-18-17(9-13)25-20(28)12(2)31-18/h4-7,9-10,12H,3,8,11H2,1-2H3,(H,25,28)(H,24,26,29)/t12-/m1/s1.
What are the key properties of (2R)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-methyl-3-oxo-N-propyl-4H-1,4-benzothiazine-6-carboxamide?
(2R)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-methyl-3-oxo-N-propyl-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 456.96 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-methyl-3-oxo-N-propyl-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 135920628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).