6-tert-butyl-4-methylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C19H24N4O4S3 — CID 133178775

IUPAC6-tert-butyl-4-methylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESC=CCSc1nnc(NC(=O)C2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)s1
InChIInChI=1S/C19H24N4O4S3/c1-6-9-28-18-22-21-17(29-18)20-16(24)15-11-23(30(5,25)26)13-10-12(19(2,3)4)7-8-14(13)27-15/h6-8,10,15H,1,9,11H2,2-5H3,(H,20,21,24)
InChIKeyXWTJYHOSQGRPRM-UHFFFAOYSA-N
MW468.63 g/mol
LogP3.28
Rot. Bonds6

About 6-tert-butyl-4-methylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-tert-butyl-4-methylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133178775) has the molecular formula C19H24N4O4S3 and a molecular weight of 468.63 g/mol. Its IUPAC name is 6-tert-butyl-4-methylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-4-methylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133178775
Molecular FormulaC19H24N4O4S3
Molecular Weight468.63 g/mol
Exact Mass468.10
IUPAC Name6-tert-butyl-4-methylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESC=CCSc1nnc(NC(=O)C2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)s1
InChIInChI=1S/C19H24N4O4S3/c1-6-9-28-18-22-21-17(29-18)20-16(24)15-11-23(30(5,25)26)13-10-12(19(2,3)4)7-8-14(13)27-15/h6-8,10,15H,1,9,11H2,2-5H3,(H,20,21,24)
InChIKeyXWTJYHOSQGRPRM-UHFFFAOYSA-N
XLogP3.28
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133199919
methyl 2-[[5-[[6-tert-butyl-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133199892
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133162110
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
4-(4-chlorophenyl)sulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133228127
N-(4-acetamidophenyl)-6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924277
(2S)-6-tert-butyl-N-(2,6-diethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93492024
6-tert-butyl-4-methylsulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924206
7-chloro-5-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 133187524
6-tert-butyl-N-(3,4-dimethylphenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43919293
(2S)-6-tert-butyl-N-[(2R)-3-methylbutan-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100569407
6-tert-butyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43923196

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-methylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 6-tert-butyl-4-methylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133178775) is 6-tert-butyl-4-methylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 6-tert-butyl-4-methylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 6-tert-butyl-4-methylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is C=CCSc1nnc(NC(=O)C2CN(S(C)(=O)=O)c3cc(C(C)(C)C)ccc3O2)s1.
What is the InChIKey of 6-tert-butyl-4-methylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is XWTJYHOSQGRPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S3/c1-6-9-28-18-22-21-17(29-18)20-16(24)15-11-23(30(5,25)26)13-10-12(19(2,3)4)7-8-14(13)27-15/h6-8,10,15H,1,9,11H2,2-5H3,(H,20,21,24).
What are the key properties of 6-tert-butyl-4-methylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
6-tert-butyl-4-methylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 468.63 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-methylsulfonyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133178775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).