N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

C20H20N4O4S2 — CID 133161142

IUPACN-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCc1ccc(-c2nnc(NC(=O)C3CCN(S(C)(=O)=O)c4ccccc4O3)s2)cc1
InChIInChI=1S/C20H20N4O4S2/c1-13-7-9-14(10-8-13)19-22-23-20(29-19)21-18(25)17-11-12-24(30(2,26)27)15-5-3-4-6-16(15)28-17/h3-10,17H,11-12H2,1-2H3,(H,21,23,25)
InChIKeyBOVOLNQPJAQRLJ-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.07
Rot. Bonds4

About N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide

N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (PubChem CID 133161142) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.

Molecular Properties

Compound NameN-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
PubChem CID133161142
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC NameN-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
SMILESCc1ccc(-c2nnc(NC(=O)C3CCN(S(C)(=O)=O)c4ccccc4O3)s2)cc1
InChIInChI=1S/C20H20N4O4S2/c1-13-7-9-14(10-8-13)19-22-23-20(29-19)21-18(25)17-11-12-24(30(2,26)27)15-5-3-4-6-16(15)28-17/h3-10,17H,11-12H2,1-2H3,(H,21,23,25)
InChIKeyBOVOLNQPJAQRLJ-UHFFFAOYSA-N
XLogP3.07
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
(2R)-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490342
(2S)-4-(4-methylphenyl)sulfonyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100652295
(2S)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100596464
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133199209
(2S)-N-(3,5-dimethylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490437
(2S)-5-methylsulfonyl-N-phenyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490298
(2S)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 100629724
(2S)-5-methylsulfonyl-N-(2-phenylphenyl)-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 94022688
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125057220
7-methyl-N-(4-methylphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 53098360
(2S)-N-cyclohexyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490151

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The IUPAC name of N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide (CID 133161142) is N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide.
What is the SMILES notation for N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The canonical SMILES for N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is Cc1ccc(-c2nnc(NC(=O)C3CCN(S(C)(=O)=O)c4ccccc4O3)s2)cc1.
What is the InChIKey of N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
The InChIKey is BOVOLNQPJAQRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c1-13-7-9-14(10-8-13)19-22-23-20(29-19)21-18(25)17-11-12-24(30(2,26)27)15-5-3-4-6-16(15)28-17/h3-10,17H,11-12H2,1-2H3,(H,21,23,25).
What are the key properties of N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide?
N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide is sourced from PubChem (CID 133161142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).