N-[4-[1-(2,5-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide

C24H31F2N3O2S — CID 140651980

IUPACN-[4-[1-(2,5-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCCCCC1CCN(C(=O)C2CC(F)CCC2F)CC1)c1cc2ccncc2s1
InChIInChI=1S/C24H31F2N3O2S/c25-18-4-5-20(26)19(14-18)24(31)29-11-7-16(8-12-29)3-1-2-9-28-23(30)21-13-17-6-10-27-15-22(17)32-21/h6,10,13,15-16,18-20H,1-5,7-9,11-12,14H2,(H,28,30)
InChIKeyIVLGKNFNTBFNCF-UHFFFAOYSA-N
MW463.59 g/mol
LogP4.91
Rot. Bonds7

About N-[4-[1-(2,5-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide

N-[4-[1-(2,5-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide (PubChem CID 140651980) has the molecular formula C24H31F2N3O2S and a molecular weight of 463.59 g/mol. Its IUPAC name is N-[4-[1-(2,5-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(2,5-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide
PubChem CID140651980
Molecular FormulaC24H31F2N3O2S
Molecular Weight463.59 g/mol
Exact Mass463.21
IUPAC NameN-[4-[1-(2,5-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide
SMILESO=C(NCCCCC1CCN(C(=O)C2CC(F)CCC2F)CC1)c1cc2ccncc2s1
InChIInChI=1S/C24H31F2N3O2S/c25-18-4-5-20(26)19(14-18)24(31)29-11-7-16(8-12-29)3-1-2-9-28-23(30)21-13-17-6-10-27-15-22(17)32-21/h6,10,13,15-16,18-20H,1-5,7-9,11-12,14H2,(H,28,30)
InChIKeyIVLGKNFNTBFNCF-UHFFFAOYSA-N
XLogP4.91
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2,5-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide?
The IUPAC name of N-[4-[1-(2,5-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide (CID 140651980) is N-[4-[1-(2,5-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[1-(2,5-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[1-(2,5-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide is O=C(NCCCCC1CCN(C(=O)C2CC(F)CCC2F)CC1)c1cc2ccncc2s1.
What is the InChIKey of N-[4-[1-(2,5-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide?
The InChIKey is IVLGKNFNTBFNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N3O2S/c25-18-4-5-20(26)19(14-18)24(31)29-11-7-16(8-12-29)3-1-2-9-28-23(30)21-13-17-6-10-27-15-22(17)32-21/h6,10,13,15-16,18-20H,1-5,7-9,11-12,14H2,(H,28,30).
What are the key properties of N-[4-[1-(2,5-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide?
N-[4-[1-(2,5-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide has a molecular weight of 463.59 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2,5-difluorocyclohexanecarbonyl)piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 140651980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).