4-(benzenesulfonyl)-6-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H18N4O4S3 — CID 133228133

IUPAC4-(benzenesulfonyl)-6-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCSc1nnc(NC(=O)C2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)s1
InChIInChI=1S/C19H18N4O4S3/c1-12-8-9-15-14(10-12)23(30(25,26)13-6-4-3-5-7-13)11-16(27-15)17(24)20-18-21-22-19(28-2)29-18/h3-10,16H,11H2,1-2H3,(H,20,21,24)
InChIKeyDWKOAHOHAAFGKA-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.16
Rot. Bonds5

About 4-(benzenesulfonyl)-6-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-(benzenesulfonyl)-6-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133228133) has the molecular formula C19H18N4O4S3 and a molecular weight of 462.58 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-6-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-6-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133228133
Molecular FormulaC19H18N4O4S3
Molecular Weight462.58 g/mol
Exact Mass462.05
IUPAC Name4-(benzenesulfonyl)-6-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCSc1nnc(NC(=O)C2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)s1
InChIInChI=1S/C19H18N4O4S3/c1-12-8-9-15-14(10-12)23(30(25,26)13-6-4-3-5-7-13)11-16(27-15)17(24)20-18-21-22-19(28-2)29-18/h3-10,16H,11H2,1-2H3,(H,20,21,24)
InChIKeyDWKOAHOHAAFGKA-UHFFFAOYSA-N
XLogP3.16
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

4-(benzenesulfonyl)-6-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133199392
(2S)-4-(benzenesulfonyl)-6-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100502406
(2R)-4-(benzenesulfonyl)-6-methyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125052132
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133161757
(2S)-4-(benzenesulfonyl)-6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100533647
(2R)-4-(benzenesulfonyl)-6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100533657
(2S)-4-(benzenesulfonyl)-7-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100631673
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133265139
(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125052581
4-(benzenesulfonyl)-6-tert-butyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133166389
(2S)-4-(benzenesulfonyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100589999
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133199919

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-6-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-6-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133228133) is 4-(benzenesulfonyl)-6-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-6-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-6-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CSc1nnc(NC(=O)C2CN(S(=O)(=O)c3ccccc3)c3cc(C)ccc3O2)s1.
What is the InChIKey of 4-(benzenesulfonyl)-6-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is DWKOAHOHAAFGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S3/c1-12-8-9-15-14(10-12)23(30(25,26)13-6-4-3-5-7-13)11-16(27-15)17(24)20-18-21-22-19(28-2)29-18/h3-10,16H,11H2,1-2H3,(H,20,21,24).
What are the key properties of 4-(benzenesulfonyl)-6-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-(benzenesulfonyl)-6-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 462.58 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-6-methyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133228133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).