6-chloro-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide

C16H11ClN4O3S — CID 56657925

IUPAC6-chloro-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
SMILESO=C(Nc1nnc(-c2ccc3c(c2)OCCO3)s1)c1ccc(Cl)nc1
InChIInChI=1S/C16H11ClN4O3S/c17-13-4-2-10(8-18-13)14(22)19-16-21-20-15(25-16)9-1-3-11-12(7-9)24-6-5-23-11/h1-4,7-8H,5-6H2,(H,19,21,22)
InChIKeyPYGRVEHCWINBCC-UHFFFAOYSA-N
MW374.81 g/mol
LogP3.28
Rot. Bonds3

About 6-chloro-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide

6-chloro-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (PubChem CID 56657925) has the molecular formula C16H11ClN4O3S and a molecular weight of 374.81 g/mol. Its IUPAC name is 6-chloro-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
PubChem CID56657925
Molecular FormulaC16H11ClN4O3S
Molecular Weight374.81 g/mol
Exact Mass374.02
IUPAC Name6-chloro-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
SMILESO=C(Nc1nnc(-c2ccc3c(c2)OCCO3)s1)c1ccc(Cl)nc1
InChIInChI=1S/C16H11ClN4O3S/c17-13-4-2-10(8-18-13)14(22)19-16-21-20-15(25-16)9-1-3-11-12(7-9)24-6-5-23-11/h1-4,7-8H,5-6H2,(H,19,21,22)
InChIKeyPYGRVEHCWINBCC-UHFFFAOYSA-N
XLogP3.28
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.81
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 27991303
N-[5-(2,6-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 45270915
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 686182
N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 56661448
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 45269218
2-N,5-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2,5-dicarboxamide
CID 2931160
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3-benzodioxole-5-carboxamide
CID 847128
N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 45267483
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-6-methoxypyridine-3-carboxamide
CID 17455400
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17398394
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4800720
1-(1,3-benzodioxol-5-yl)-3-[(6-chloropyridine-3-carbonyl)amino]thiourea
CID 172564048

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (CID 56657925) is 6-chloro-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is O=C(Nc1nnc(-c2ccc3c(c2)OCCO3)s1)c1ccc(Cl)nc1.
What is the InChIKey of 6-chloro-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The InChIKey is PYGRVEHCWINBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O3S/c17-13-4-2-10(8-18-13)14(22)19-16-21-20-15(25-16)9-1-3-11-12(7-9)24-6-5-23-11/h1-4,7-8H,5-6H2,(H,19,21,22).
What are the key properties of 6-chloro-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
6-chloro-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 374.81 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 56657925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).