4-ethylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C16H20N4O4S3 — CID 133159994

IUPAC4-ethylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCSc1nnc(NC(=O)C2CN(S(=O)(=O)CC)c3ccccc3O2)s1
InChIInChI=1S/C16H20N4O4S3/c1-3-9-25-16-19-18-15(26-16)17-14(21)13-10-20(27(22,23)4-2)11-7-5-6-8-12(11)24-13/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,18,21)
InChIKeyBBXQGMCAZQVXSL-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.60
Rot. Bonds7

About 4-ethylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-ethylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133159994) has the molecular formula C16H20N4O4S3 and a molecular weight of 428.56 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name4-ethylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID133159994
Molecular FormulaC16H20N4O4S3
Molecular Weight428.56 g/mol
Exact Mass428.06
IUPAC Name4-ethylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCCCSc1nnc(NC(=O)C2CN(S(=O)(=O)CC)c3ccccc3O2)s1
InChIInChI=1S/C16H20N4O4S3/c1-3-9-25-16-19-18-15(26-16)17-14(21)13-10-20(27(22,23)4-2)11-7-5-6-8-12(11)24-13/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,18,21)
InChIKeyBBXQGMCAZQVXSL-UHFFFAOYSA-N
XLogP2.60
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.60
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'}

Analyze 4-ethylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100694068
(2S)-4-(benzenesulfonyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100589999
(2S)-4-(benzenesulfonyl)-6-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100502406
methyl 2-[[5-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133210792
(2R)-4-(4-chlorophenyl)sulfonyl-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100692888
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125057220
methyl 2-[[5-[[(2R)-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100764679
7-chloro-5-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 133187524
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
(2S)-4-(benzenesulfonyl)-6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100533647
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133199919
(2R)-4-(benzenesulfonyl)-6-chloro-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100533657

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 4-ethylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133159994) is 4-ethylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 4-ethylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 4-ethylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCSc1nnc(NC(=O)C2CN(S(=O)(=O)CC)c3ccccc3O2)s1.
What is the InChIKey of 4-ethylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is BBXQGMCAZQVXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S3/c1-3-9-25-16-19-18-15(26-16)17-14(21)13-10-20(27(22,23)4-2)11-7-5-6-8-12(11)24-13/h5-8,13H,3-4,9-10H2,1-2H3,(H,17,18,21).
What are the key properties of 4-ethylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
4-ethylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133159994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).