7-chloro-5-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C16H19ClN4O4S3 — CID 133187524

IUPAC7-chloro-5-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCCCSc1nnc(NC(=O)C2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)s1
InChIInChI=1S/C16H19ClN4O4S3/c1-3-8-26-16-20-19-15(27-16)18-14(22)13-6-7-21(28(2,23)24)11-9-10(17)4-5-12(11)25-13/h4-5,9,13H,3,6-8H2,1-2H3,(H,18,19,22)
InChIKeyMWSLTIXUMOHWRH-UHFFFAOYSA-N
MW463.01 g/mol
LogP3.25
Rot. Bonds6

About 7-chloro-5-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

7-chloro-5-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 133187524) has the molecular formula C16H19ClN4O4S3 and a molecular weight of 463.01 g/mol. Its IUPAC name is 7-chloro-5-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name7-chloro-5-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID133187524
Molecular FormulaC16H19ClN4O4S3
Molecular Weight463.01 g/mol
Exact Mass462.03
IUPAC Name7-chloro-5-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCCCSc1nnc(NC(=O)C2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)s1
InChIInChI=1S/C16H19ClN4O4S3/c1-3-8-26-16-20-19-15(27-16)18-14(22)13-6-7-21(28(2,23)24)11-9-10(17)4-5-12(11)25-13/h4-5,9,13H,3,6-8H2,1-2H3,(H,18,19,22)
InChIKeyMWSLTIXUMOHWRH-UHFFFAOYSA-N
XLogP3.25
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.01
LogP ≤ 53.25
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

7-chloro-5-methylsulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 133210158
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133162110
(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
N-butyl-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43924238
7-chloro-N-(2-ethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43919331
4-ethylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133159994
(2S)-4-(benzenesulfonyl)-6-methyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100502406
7-chloro-N-cyclopentyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43918582
N-(3-acetamidophenyl)-7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43925824
7-chloro-5-methylsulfonyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43923759
methyl 7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxylate
CID 91671578

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of 7-chloro-5-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 133187524) is 7-chloro-5-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for 7-chloro-5-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for 7-chloro-5-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is CCCSc1nnc(NC(=O)C2CCN(S(C)(=O)=O)c3cc(Cl)ccc3O2)s1.
What is the InChIKey of 7-chloro-5-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is MWSLTIXUMOHWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O4S3/c1-3-8-26-16-20-19-15(27-16)18-14(22)13-6-7-21(28(2,23)24)11-9-10(17)4-5-12(11)25-13/h4-5,9,13H,3,6-8H2,1-2H3,(H,18,19,22).
What are the key properties of 7-chloro-5-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
7-chloro-5-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 463.01 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 133187524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).