N-[[5-[4-(hexylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;2-oxo-N-[[5-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-1H-pyridine-3-carboxamide

C46H57F3N8O8S4 — CID 87632316

IUPACN-[[5-[4-(hexylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;2-oxo-N-[[5-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-1H-pyridine-3-carboxamide
SMILESCCCCCCNC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc[nH]c3=O)s2)CC1.O=C(NCc1ccc(S(=O)(=O)N2CCC(NCc3ccc(C(F)(F)F)cc3)CC2)s1)c1ccc[nH]c1=O
InChIInChI=1S/C24H25F3N4O4S2.C22H32N4O4S2/c25-24(26,27)17-5-3-16(4-6-17)14-29-18-9-12-31(13-10-18)37(34,35)21-8-7-19(36-21)15-30-23(33)20-2-1-11-28-22(20)32;1-2-3-4-5-12-23-17-10-14-26(15-11-17)32(29,30)20-9-8-18(31-20)16-25-22(28)19-7-6-13-24-21(19)27/h1-8,11,18,29H,9-10,12-15H2,(H,28,32)(H,30,33);6-9,13,17,23H,2-5,10-12,14-16H2,1H3,(H,24,27)(H,25,28)
InChIKeyDWFNQRSMNOFQOS-UHFFFAOYSA-N
MW1035.27 g/mol
LogP6.02
Rot. Bonds19

About N-[[5-[4-(hexylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;2-oxo-N-[[5-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-1H-pyridine-3-carboxamide

N-[[5-[4-(hexylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;2-oxo-N-[[5-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-1H-pyridine-3-carboxamide (PubChem CID 87632316) has the molecular formula C46H57F3N8O8S4 and a molecular weight of 1035.27 g/mol. Its IUPAC name is N-[[5-[4-(hexylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;2-oxo-N-[[5-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[5-[4-(hexylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;2-oxo-N-[[5-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-1H-pyridine-3-carboxamide
PubChem CID87632316
Molecular FormulaC46H57F3N8O8S4
Molecular Weight1035.27 g/mol
Exact Mass1034.31
IUPAC NameN-[[5-[4-(hexylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;2-oxo-N-[[5-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-1H-pyridine-3-carboxamide
SMILESCCCCCCNC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc[nH]c3=O)s2)CC1.O=C(NCc1ccc(S(=O)(=O)N2CCC(NCc3ccc(C(F)(F)F)cc3)CC2)s1)c1ccc[nH]c1=O
InChIInChI=1S/C24H25F3N4O4S2.C22H32N4O4S2/c25-24(26,27)17-5-3-16(4-6-17)14-29-18-9-12-31(13-10-18)37(34,35)21-8-7-19(36-21)15-30-23(33)20-2-1-11-28-22(20)32;1-2-3-4-5-12-23-17-10-14-26(15-11-17)32(29,30)20-9-8-18(31-20)16-25-22(28)19-7-6-13-24-21(19)27/h1-8,11,18,29H,9-10,12-15H2,(H,28,32)(H,30,33);6-9,13,17,23H,2-5,10-12,14-16H2,1H3,(H,24,27)(H,25,28)
InChIKeyDWFNQRSMNOFQOS-UHFFFAOYSA-N
XLogP6.02
TPSA222.74 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001035.27
LogP ≤ 56.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[[5-[4-(hexylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;2-oxo-N-[[5-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-1H-pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(hexylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;2-oxo-N-[[5-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-1H-pyridine-3-carboxamide?
The IUPAC name of N-[[5-[4-(hexylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;2-oxo-N-[[5-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-1H-pyridine-3-carboxamide (CID 87632316) is N-[[5-[4-(hexylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;2-oxo-N-[[5-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[[5-[4-(hexylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;2-oxo-N-[[5-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[[5-[4-(hexylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;2-oxo-N-[[5-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-1H-pyridine-3-carboxamide is CCCCCCNC1CCN(S(=O)(=O)c2ccc(CNC(=O)c3ccc[nH]c3=O)s2)CC1.O=C(NCc1ccc(S(=O)(=O)N2CCC(NCc3ccc(C(F)(F)F)cc3)CC2)s1)c1ccc[nH]c1=O.
What is the InChIKey of N-[[5-[4-(hexylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;2-oxo-N-[[5-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-1H-pyridine-3-carboxamide?
The InChIKey is DWFNQRSMNOFQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O4S2.C22H32N4O4S2/c25-24(26,27)17-5-3-16(4-6-17)14-29-18-9-12-31(13-10-18)37(34,35)21-8-7-19(36-21)15-30-23(33)20-2-1-11-28-22(20)32;1-2-3-4-5-12-23-17-10-14-26(15-11-17)32(29,30)20-9-8-18(31-20)16-25-22(28)19-7-6-13-24-21(19)27/h1-8,11,18,29H,9-10,12-15H2,(H,28,32)(H,30,33);6-9,13,17,23H,2-5,10-12,14-16H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N-[[5-[4-(hexylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;2-oxo-N-[[5-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-1H-pyridine-3-carboxamide?
N-[[5-[4-(hexylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;2-oxo-N-[[5-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-1H-pyridine-3-carboxamide has a molecular weight of 1035.27 g/mol, XLogP of 6.02, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(hexylamino)piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide;2-oxo-N-[[5-[4-[[4-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]sulfonylthiophen-2-yl]methyl]-1H-pyridine-3-carboxamide is sourced from PubChem (CID 87632316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).