N-[(1R,2R)-1'-(1H-imidazol-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide

C21H28N4O2S — CID 42276520

IUPACN-[(1R,2R)-1'-(1H-imidazol-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
SMILESCO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1cnc[nH]1)CC2
InChIInChI=1S/C21H28N4O2S/c1-27-20-19(24-18(26)13-28-2)16-5-3-4-6-17(16)21(20)7-9-25(10-8-21)12-15-11-22-14-23-15/h3-6,11,14,19-20H,7-10,12-13H2,1-2H3,(H,22,23)(H,24,26)/t19-,20+/m1/s1
InChIKeyMPNXEXWNSYBPER-UXHICEINSA-N
MW400.55 g/mol
LogP2.49
Rot. Bonds6

About N-[(1R,2R)-1'-(1H-imidazol-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide

N-[(1R,2R)-1'-(1H-imidazol-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide (PubChem CID 42276520) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is N-[(1R,2R)-1'-(1H-imidazol-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[(1R,2R)-1'-(1H-imidazol-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
PubChem CID42276520
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC NameN-[(1R,2R)-1'-(1H-imidazol-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide
SMILESCO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1cnc[nH]1)CC2
InChIInChI=1S/C21H28N4O2S/c1-27-20-19(24-18(26)13-28-2)16-5-3-4-6-17(16)21(20)7-9-25(10-8-21)12-15-11-22-14-23-15/h3-6,11,14,19-20H,7-10,12-13H2,1-2H3,(H,22,23)(H,24,26)/t19-,20+/m1/s1
InChIKeyMPNXEXWNSYBPER-UXHICEINSA-N
XLogP2.49
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1'-(1H-imidazol-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[(1R,2R)-1'-(1H-imidazol-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide (CID 42276520) is N-[(1R,2R)-1'-(1H-imidazol-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[(1R,2R)-1'-(1H-imidazol-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[(1R,2R)-1'-(1H-imidazol-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide is CO[C@H]1[C@H](NC(=O)CSC)c2ccccc2C12CCN(Cc1cnc[nH]1)CC2.
What is the InChIKey of N-[(1R,2R)-1'-(1H-imidazol-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?
The InChIKey is MPNXEXWNSYBPER-UXHICEINSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-27-20-19(24-18(26)13-28-2)16-5-3-4-6-17(16)21(20)7-9-25(10-8-21)12-15-11-22-14-23-15/h3-6,11,14,19-20H,7-10,12-13H2,1-2H3,(H,22,23)(H,24,26)/t19-,20+/m1/s1.
What are the key properties of N-[(1R,2R)-1'-(1H-imidazol-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide?
N-[(1R,2R)-1'-(1H-imidazol-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide has a molecular weight of 400.55 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1'-(1H-imidazol-5-ylmethyl)-2-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 42276520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).