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

C19H17ClN4O4S2 — CID 133210158

IUPAC7-chloro-5-methylsulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2nnc(-c3ccccc3)s2)Oc2ccc(Cl)cc21
InChIInChI=1S/C19H17ClN4O4S2/c1-30(26,27)24-10-9-16(28-15-8-7-13(20)11-14(15)24)17(25)21-19-23-22-18(29-19)12-5-3-2-4-6-12/h2-8,11,16H,9-10H2,1H3,(H,21,23,25)
InChIKeyMEDNFSHSZNQCBF-UHFFFAOYSA-N
MW464.96 g/mol
LogP3.41
Rot. Bonds4

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

7-chloro-5-methylsulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 133210158) has the molecular formula C19H17ClN4O4S2 and a molecular weight of 464.96 g/mol. Its IUPAC name is 7-chloro-5-methylsulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name7-chloro-5-methylsulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID133210158
Molecular FormulaC19H17ClN4O4S2
Molecular Weight464.96 g/mol
Exact Mass464.04
IUPAC Name7-chloro-5-methylsulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)Nc2nnc(-c3ccccc3)s2)Oc2ccc(Cl)cc21
InChIInChI=1S/C19H17ClN4O4S2/c1-30(26,27)24-10-9-16(28-15-8-7-13(20)11-14(15)24)17(25)21-19-23-22-18(29-19)12-5-3-2-4-6-12/h2-8,11,16H,9-10H2,1H3,(H,21,23,25)
InChIKeyMEDNFSHSZNQCBF-UHFFFAOYSA-N
XLogP3.41
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.96
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 133161142
4-(benzenesulfonyl)-6-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133187484
7-chloro-5-methylsulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 133187524
(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100596464
7-chloro-N-cyclopentyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43918582
4-(benzenesulfonyl)-6-chloro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133162938
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133162110
(2S)-7-chloro-5-methylsulfonyl-N-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490252
7-chloro-N-(2-ethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 43919331
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
(2R)-7-chloro-N-(2-methoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490932

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-methylsulfonyl-N-(5-phenyl-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-phenyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 133210158) is 7-chloro-5-methylsulfonyl-N-(5-phenyl-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-phenyl-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-phenyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is CS(=O)(=O)N1CCC(C(=O)Nc2nnc(-c3ccccc3)s2)Oc2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-5-methylsulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is MEDNFSHSZNQCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4S2/c1-30(26,27)24-10-9-16(28-15-8-7-13(20)11-14(15)24)17(25)21-19-23-22-18(29-19)12-5-3-2-4-6-12/h2-8,11,16H,9-10H2,1H3,(H,21,23,25).
What are the key properties of 7-chloro-5-methylsulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
7-chloro-5-methylsulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 464.96 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-methylsulfonyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 133210158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).