N-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide

C27H34N4O2S — CID 42344792

IUPACN-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide
SMILESCCn1nc(C)c(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccsc2)[C@@H]3OC)c1C
InChIInChI=1S/C27H34N4O2S/c1-5-31-19(3)22(18(2)29-31)16-30-13-11-27(12-14-30)23-9-7-6-8-21(23)24(25(27)33-4)28-26(32)20-10-15-34-17-20/h6-10,15,17,24-25H,5,11-14,16H2,1-4H3,(H,28,32)/t24-,25+/m1/s1
InChIKeyNNCRVRYLVJBKCV-RPBOFIJWSA-N
MW478.66 g/mol
LogP4.61
Rot. Bonds6

About N-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide

N-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide (PubChem CID 42344792) has the molecular formula C27H34N4O2S and a molecular weight of 478.66 g/mol. Its IUPAC name is N-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide
PubChem CID42344792
Molecular FormulaC27H34N4O2S
Molecular Weight478.66 g/mol
Exact Mass478.24
IUPAC NameN-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide
SMILESCCn1nc(C)c(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccsc2)[C@@H]3OC)c1C
InChIInChI=1S/C27H34N4O2S/c1-5-31-19(3)22(18(2)29-31)16-30-13-11-27(12-14-30)23-9-7-6-8-21(23)24(25(27)33-4)28-26(32)20-10-15-34-17-20/h6-10,15,17,24-25H,5,11-14,16H2,1-4H3,(H,28,32)/t24-,25+/m1/s1
InChIKeyNNCRVRYLVJBKCV-RPBOFIJWSA-N
XLogP4.61
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide?
The IUPAC name of N-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide (CID 42344792) is N-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide?
The canonical SMILES for N-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide is CCn1nc(C)c(CN2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccsc2)[C@@H]3OC)c1C.
What is the InChIKey of N-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide?
The InChIKey is NNCRVRYLVJBKCV-RPBOFIJWSA-N. The full InChI is InChI=1S/C27H34N4O2S/c1-5-31-19(3)22(18(2)29-31)16-30-13-11-27(12-14-30)23-9-7-6-8-21(23)24(25(27)33-4)28-26(32)20-10-15-34-17-20/h6-10,15,17,24-25H,5,11-14,16H2,1-4H3,(H,28,32)/t24-,25+/m1/s1.
What are the key properties of N-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide?
N-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide has a molecular weight of 478.66 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1'-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]thiophene-3-carboxamide is sourced from PubChem (CID 42344792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).