6-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C17H14ClN3O4S — CID 71883745

IUPAC6-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C(NCc1nc(-c2cccs2)no1)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C17H14ClN3O4S/c18-11-7-10(8-12-15(11)24-5-2-4-23-12)17(22)19-9-14-20-16(21-25-14)13-3-1-6-26-13/h1,3,6-8H,2,4-5,9H2,(H,19,22)
InChIKeyDXZKIYRZIGLWAP-UHFFFAOYSA-N
MW391.84 g/mol
LogP3.54
Rot. Bonds4

About 6-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

6-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 71883745) has the molecular formula C17H14ClN3O4S and a molecular weight of 391.84 g/mol. Its IUPAC name is 6-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID71883745
Molecular FormulaC17H14ClN3O4S
Molecular Weight391.84 g/mol
Exact Mass391.04
IUPAC Name6-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C(NCc1nc(-c2cccs2)no1)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C17H14ClN3O4S/c18-11-7-10(8-12-15(11)24-5-2-4-23-12)17(22)19-9-14-20-16(21-25-14)13-3-1-6-26-13/h1,3,6-8H,2,4-5,9H2,(H,19,22)
InChIKeyDXZKIYRZIGLWAP-UHFFFAOYSA-N
XLogP3.54
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.84
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 31707553
2-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 93173363
3-bromo-5-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 110632140
2-chloro-4-methyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 27262020
4-fluoro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 27261087
5-methoxy-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 24550873
2-chloro-5-methylsulfanyl-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 51127210
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
4-cyano-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 51096359
6-chloro-N-[[2-(methoxymethyl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 32603914
N-(1H-benzimidazol-2-ylmethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 51205051
N-(1,3-benzothiazol-2-ylmethyl)-5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 31101372

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 71883745) is 6-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is O=C(NCc1nc(-c2cccs2)no1)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 6-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is DXZKIYRZIGLWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O4S/c18-11-7-10(8-12-15(11)24-5-2-4-23-12)17(22)19-9-14-20-16(21-25-14)13-3-1-6-26-13/h1,3,6-8H,2,4-5,9H2,(H,19,22).
What are the key properties of 6-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 391.84 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 71883745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).