N-[(2S)-4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide

C24H27N3O4S — CID 57090669

IUPACN-[(2S)-4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide
SMILESCCCCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C1C(=O)c2ccccc2SN1C
InChIInChI=1S/C24H27N3O4S/c1-3-4-14-25-24(31)22(29)18(15-16-10-6-5-7-11-16)26-23(30)20-21(28)17-12-8-9-13-19(17)32-27(20)2/h5-13,18,20H,3-4,14-15H2,1-2H3,(H,25,31)(H,26,30)/t18-,20?/m0/s1
InChIKeySWGOOYFOYIWNHV-LROBGIAVSA-N
MW453.56 g/mol
LogP2.40
Rot. Bonds9

About N-[(2S)-4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide

N-[(2S)-4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide (PubChem CID 57090669) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is N-[(2S)-4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide
PubChem CID57090669
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC NameN-[(2S)-4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide
SMILESCCCCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C1C(=O)c2ccccc2SN1C
InChIInChI=1S/C24H27N3O4S/c1-3-4-14-25-24(31)22(29)18(15-16-10-6-5-7-11-16)26-23(30)20-21(28)17-12-8-9-13-19(17)32-27(20)2/h5-13,18,20H,3-4,14-15H2,1-2H3,(H,25,31)(H,26,30)/t18-,20?/m0/s1
InChIKeySWGOOYFOYIWNHV-LROBGIAVSA-N
XLogP2.40
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
The IUPAC name of N-[(2S)-4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide (CID 57090669) is N-[(2S)-4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide.
What is the SMILES notation for N-[(2S)-4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
The canonical SMILES for N-[(2S)-4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide is CCCCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C1C(=O)c2ccccc2SN1C.
What is the InChIKey of N-[(2S)-4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
The InChIKey is SWGOOYFOYIWNHV-LROBGIAVSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-3-4-14-25-24(31)22(29)18(15-16-10-6-5-7-11-16)26-23(30)20-21(28)17-12-8-9-13-19(17)32-27(20)2/h5-13,18,20H,3-4,14-15H2,1-2H3,(H,25,31)(H,26,30)/t18-,20?/m0/s1.
What are the key properties of N-[(2S)-4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide?
N-[(2S)-4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide has a molecular weight of 453.56 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-(butylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-oxo-3H-1,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 57090669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).