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

C13H13ClN4O2S — CID 46994855

IUPAC7-chloro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCc1nsc(NC(=O)N2CCOc3ccc(Cl)cc3C2)n1
InChIInChI=1S/C13H13ClN4O2S/c1-8-15-12(21-17-8)16-13(19)18-4-5-20-11-3-2-10(14)6-9(11)7-18/h2-3,6H,4-5,7H2,1H3,(H,15,16,17,19)
InChIKeyWFPMOJUNDAQOKS-UHFFFAOYSA-N
MW324.79 g/mol
LogP2.93
Rot. Bonds1

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

7-chloro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 46994855) has the molecular formula C13H13ClN4O2S and a molecular weight of 324.79 g/mol. Its IUPAC name is 7-chloro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound Name7-chloro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID46994855
Molecular FormulaC13H13ClN4O2S
Molecular Weight324.79 g/mol
Exact Mass324.04
IUPAC Name7-chloro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCc1nsc(NC(=O)N2CCOc3ccc(Cl)cc3C2)n1
InChIInChI=1S/C13H13ClN4O2S/c1-8-15-12(21-17-8)16-13(19)18-4-5-20-11-3-2-10(14)6-9(11)7-18/h2-3,6H,4-5,7H2,1H3,(H,15,16,17,19)
InChIKeyWFPMOJUNDAQOKS-UHFFFAOYSA-N
XLogP2.93
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-N-(1-ethyl-1,2,4-triazol-3-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 46997360
6-methoxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 46983234
7-chloro-N-(4-hydroxybutyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 122566912
7-chloro-N-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 126430087
N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
CID 116658033
7-[(4-chlorophenyl)methoxymethyl]-N-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837945
7-chloro-N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 125435352
4-[(5-chloro-3-fluoro-2-pyridinyl)methylidene]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
CID 138630460
7-[(N-acetyl-4-methylanilino)methyl]-N-(5-chloro-2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 20975050
5-cyano-6-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-2,7-naphthyridine-2-carboxamide
CID 46984766
(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-[4-(2-methylpropoxy)phenyl]methanone
CID 166331484
N-tert-butyl-7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837923

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of 7-chloro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 46994855) is 7-chloro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for 7-chloro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for 7-chloro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is Cc1nsc(NC(=O)N2CCOc3ccc(Cl)cc3C2)n1.
What is the InChIKey of 7-chloro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is WFPMOJUNDAQOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2S/c1-8-15-12(21-17-8)16-13(19)18-4-5-20-11-3-2-10(14)6-9(11)7-18/h2-3,6H,4-5,7H2,1H3,(H,15,16,17,19).
What are the key properties of 7-chloro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
7-chloro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 324.79 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 46994855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).