N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

C17H14N4O3S — CID 167744287

IUPACN-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESO=C(Nc1nnc(-c2ccccn2)s1)c1cccc2c1OCCCO2
InChIInChI=1S/C17H14N4O3S/c22-15(11-5-3-7-13-14(11)24-10-4-9-23-13)19-17-21-20-16(25-17)12-6-1-2-8-18-12/h1-3,5-8H,4,9-10H2,(H,19,21,22)
InChIKeyDEILSYCZIBSDCX-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.01
Rot. Bonds3

About N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide

N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (PubChem CID 167744287) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.

Molecular Properties

Compound NameN-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
PubChem CID167744287
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC NameN-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide
SMILESO=C(Nc1nnc(-c2ccccn2)s1)c1cccc2c1OCCCO2
InChIInChI=1S/C17H14N4O3S/c22-15(11-5-3-7-13-14(11)24-10-4-9-23-13)19-17-21-20-16(25-17)12-6-1-2-8-18-12/h1-3,5-8H,4,9-10H2,(H,19,21,22)
InChIKeyDEILSYCZIBSDCX-UHFFFAOYSA-N
XLogP3.01
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The IUPAC name of N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide (CID 167744287) is N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide.
What is the SMILES notation for N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The canonical SMILES for N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is O=C(Nc1nnc(-c2ccccn2)s1)c1cccc2c1OCCCO2.
What is the InChIKey of N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
The InChIKey is DEILSYCZIBSDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c22-15(11-5-3-7-13-14(11)24-10-4-9-23-13)19-17-21-20-16(25-17)12-6-1-2-8-18-12/h1-3,5-8H,4,9-10H2,(H,19,21,22).
What are the key properties of N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide?
N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide has a molecular weight of 354.39 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxamide is sourced from PubChem (CID 167744287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).