N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)pyridine-4-carboxamide

C17H19N3O2S — CID 897174

IUPACN-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)pyridine-4-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccncc2)sc2c1CCCCCC2
InChIInChI=1S/C17H19N3O2S/c18-15(21)14-12-5-3-1-2-4-6-13(12)23-17(14)20-16(22)11-7-9-19-10-8-11/h7-10H,1-6H2,(H2,18,21)(H,20,22)
InChIKeyGIOIXQSPNXJYHT-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.15
Rot. Bonds3

About N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)pyridine-4-carboxamide

N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)pyridine-4-carboxamide (PubChem CID 897174) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)pyridine-4-carboxamide
PubChem CID897174
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC NameN-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)pyridine-4-carboxamide
SMILESNC(=O)c1c(NC(=O)c2ccncc2)sc2c1CCCCCC2
InChIInChI=1S/C17H19N3O2S/c18-15(21)14-12-5-3-1-2-4-6-13(12)23-17(14)20-16(22)11-7-9-19-10-8-11/h7-10H,1-6H2,(H2,18,21)(H,20,22)
InChIKeyGIOIXQSPNXJYHT-UHFFFAOYSA-N
XLogP3.15
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)pyridine-4-carboxamide?
The IUPAC name of N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)pyridine-4-carboxamide (CID 897174) is N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)pyridine-4-carboxamide?
The canonical SMILES for N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)pyridine-4-carboxamide is NC(=O)c1c(NC(=O)c2ccncc2)sc2c1CCCCCC2.
What is the InChIKey of N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)pyridine-4-carboxamide?
The InChIKey is GIOIXQSPNXJYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c18-15(21)14-12-5-3-1-2-4-6-13(12)23-17(14)20-16(22)11-7-9-19-10-8-11/h7-10H,1-6H2,(H2,18,21)(H,20,22).
What are the key properties of N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)pyridine-4-carboxamide?
N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)pyridine-4-carboxamide has a molecular weight of 329.43 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 897174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).