N-[4,5-dimethyl-3-[(4-methylpiperidin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide

C23H27N3O2S — CID 3875781

IUPACN-[4,5-dimethyl-3-[(4-methylpiperidin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide
SMILESCc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCC(C)CC2)c1C
InChIInChI=1S/C23H27N3O2S/c1-15-8-11-26(12-9-15)21(18-6-4-10-24-14-18)20-16(2)17(3)29-23(20)25-22(27)19-7-5-13-28-19/h4-7,10,13-15,21H,8-9,11-12H2,1-3H3,(H,25,27)
InChIKeyZGVVIDFNOLEKRA-UHFFFAOYSA-N
MW409.56 g/mol
LogP5.43
Rot. Bonds5

About N-[4,5-dimethyl-3-[(4-methylpiperidin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide

N-[4,5-dimethyl-3-[(4-methylpiperidin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide (PubChem CID 3875781) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is N-[4,5-dimethyl-3-[(4-methylpiperidin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4,5-dimethyl-3-[(4-methylpiperidin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide
PubChem CID3875781
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC NameN-[4,5-dimethyl-3-[(4-methylpiperidin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide
SMILESCc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCC(C)CC2)c1C
InChIInChI=1S/C23H27N3O2S/c1-15-8-11-26(12-9-15)21(18-6-4-10-24-14-18)20-16(2)17(3)29-23(20)25-22(27)19-7-5-13-28-19/h4-7,10,13-15,21H,8-9,11-12H2,1-3H3,(H,25,27)
InChIKeyZGVVIDFNOLEKRA-UHFFFAOYSA-N
XLogP5.43
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.56
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethyl-3-[(4-methylpiperidin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide?
The IUPAC name of N-[4,5-dimethyl-3-[(4-methylpiperidin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide (CID 3875781) is N-[4,5-dimethyl-3-[(4-methylpiperidin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[4,5-dimethyl-3-[(4-methylpiperidin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[4,5-dimethyl-3-[(4-methylpiperidin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide is Cc1sc(NC(=O)c2ccco2)c(C(c2cccnc2)N2CCC(C)CC2)c1C.
What is the InChIKey of N-[4,5-dimethyl-3-[(4-methylpiperidin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide?
The InChIKey is ZGVVIDFNOLEKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-15-8-11-26(12-9-15)21(18-6-4-10-24-14-18)20-16(2)17(3)29-23(20)25-22(27)19-7-5-13-28-19/h4-7,10,13-15,21H,8-9,11-12H2,1-3H3,(H,25,27).
What are the key properties of N-[4,5-dimethyl-3-[(4-methylpiperidin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide?
N-[4,5-dimethyl-3-[(4-methylpiperidin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide has a molecular weight of 409.56 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethyl-3-[(4-methylpiperidin-1-yl)-pyridin-3-ylmethyl]thiophen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 3875781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).