N-[(1R,2R)-2-methoxy-1'-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide

C25H31N5O3S — CID 42319783

IUPACN-[(1R,2R)-2-methoxy-1'-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide
SMILESCCC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3ccc(Sc4nncn4C)o3)CC2)[C@H]1OC
InChIInChI=1S/C25H31N5O3S/c1-4-20(31)27-22-18-7-5-6-8-19(18)25(23(22)32-3)11-13-30(14-12-25)15-17-9-10-21(33-17)34-24-28-26-16-29(24)2/h5-10,16,22-23H,4,11-15H2,1-3H3,(H,27,31)/t22-,23+/m1/s1
InChIKeyHEQLGBHFZVYMHN-PKTZIBPZSA-N
MW481.62 g/mol
LogP3.69
Rot. Bonds7

About N-[(1R,2R)-2-methoxy-1'-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide

N-[(1R,2R)-2-methoxy-1'-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide (PubChem CID 42319783) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[(1R,2R)-2-methoxy-1'-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-methoxy-1'-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide
PubChem CID42319783
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC NameN-[(1R,2R)-2-methoxy-1'-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide
SMILESCCC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3ccc(Sc4nncn4C)o3)CC2)[C@H]1OC
InChIInChI=1S/C25H31N5O3S/c1-4-20(31)27-22-18-7-5-6-8-19(18)25(23(22)32-3)11-13-30(14-12-25)15-17-9-10-21(33-17)34-24-28-26-16-29(24)2/h5-10,16,22-23H,4,11-15H2,1-3H3,(H,27,31)/t22-,23+/m1/s1
InChIKeyHEQLGBHFZVYMHN-PKTZIBPZSA-N
XLogP3.69
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-methoxy-1'-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide?
The IUPAC name of N-[(1R,2R)-2-methoxy-1'-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide (CID 42319783) is N-[(1R,2R)-2-methoxy-1'-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide.
What is the SMILES notation for N-[(1R,2R)-2-methoxy-1'-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide?
The canonical SMILES for N-[(1R,2R)-2-methoxy-1'-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide is CCC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3ccc(Sc4nncn4C)o3)CC2)[C@H]1OC.
What is the InChIKey of N-[(1R,2R)-2-methoxy-1'-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide?
The InChIKey is HEQLGBHFZVYMHN-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-4-20(31)27-22-18-7-5-6-8-19(18)25(23(22)32-3)11-13-30(14-12-25)15-17-9-10-21(33-17)34-24-28-26-16-29(24)2/h5-10,16,22-23H,4,11-15H2,1-3H3,(H,27,31)/t22-,23+/m1/s1.
What are the key properties of N-[(1R,2R)-2-methoxy-1'-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide?
N-[(1R,2R)-2-methoxy-1'-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide has a molecular weight of 481.62 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-methoxy-1'-[[5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide is sourced from PubChem (CID 42319783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).