N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)oxane-4-carboxamide

C17H16N4O2S — CID 168925845

IUPACN-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)oxane-4-carboxamide
SMILESO=C(Nc1nnc(-c2ccc3cnccc3c2)s1)C1CCOCC1
InChIInChI=1S/C17H16N4O2S/c22-15(11-4-7-23-8-5-11)19-17-21-20-16(24-17)13-1-2-14-10-18-6-3-12(14)9-13/h1-3,6,9-11H,4-5,7-8H2,(H,19,21,22)
InChIKeyXXFMGWGMPJEIEY-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.12
Rot. Bonds3

About N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)oxane-4-carboxamide

N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)oxane-4-carboxamide (PubChem CID 168925845) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)oxane-4-carboxamide.

Molecular Properties

Compound NameN-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)oxane-4-carboxamide
PubChem CID168925845
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC NameN-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)oxane-4-carboxamide
SMILESO=C(Nc1nnc(-c2ccc3cnccc3c2)s1)C1CCOCC1
InChIInChI=1S/C17H16N4O2S/c22-15(11-4-7-23-8-5-11)19-17-21-20-16(24-17)13-1-2-14-10-18-6-3-12(14)9-13/h1-3,6,9-11H,4-5,7-8H2,(H,19,21,22)
InChIKeyXXFMGWGMPJEIEY-UHFFFAOYSA-N
XLogP3.12
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)oxane-4-carboxamide
CID 168925799
N-[5-(3-amino-4-methylphenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 82176866
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 4142881
N-(5-thiophen-3-yl-1,3,4-thiadiazol-2-yl)oxolane-3-carboxamide
CID 86849784
5-isoquinolin-6-yl-N-[[(1R)-2-methylidenecyclohexyl]methyl]-1,3,4-thiadiazol-2-amine
CID 89210579
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]cyclopentanecarboxamide
CID 99635970
N-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinoline-6-carboxamide
CID 110485085
(2R)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide
CID 1247340
(3R)-N-[5-(3-chloroisoquinolin-6-yl)-1,3-thiazol-2-yl]oxolane-3-carboxamide
CID 168925210
N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]cyclobutanecarboxamide
CID 1451435
N-(3a,7a-dihydro-1H-benzimidazol-2-ylmethyl)-5-isoquinolin-6-yl-1,3,4-thiadiazol-2-amine
CID 71035825
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]oxane-4-carboxamide
CID 51189301

Frequently Asked Questions

What is the IUPAC name of N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)oxane-4-carboxamide?
The IUPAC name of N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)oxane-4-carboxamide (CID 168925845) is N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)oxane-4-carboxamide.
What is the SMILES notation for N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)oxane-4-carboxamide?
The canonical SMILES for N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)oxane-4-carboxamide is O=C(Nc1nnc(-c2ccc3cnccc3c2)s1)C1CCOCC1.
What is the InChIKey of N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)oxane-4-carboxamide?
The InChIKey is XXFMGWGMPJEIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c22-15(11-4-7-23-8-5-11)19-17-21-20-16(24-17)13-1-2-14-10-18-6-3-12(14)9-13/h1-3,6,9-11H,4-5,7-8H2,(H,19,21,22).
What are the key properties of N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)oxane-4-carboxamide?
N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)oxane-4-carboxamide has a molecular weight of 340.41 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)oxane-4-carboxamide is sourced from PubChem (CID 168925845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).