methane;pentan-3-one;N-[(1S)-1'-pentan-3-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;N-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;sulfane

C44H76N4O3S2 — CID 159162760

IUPACmethane;pentan-3-one;N-[(1S)-1'-pentan-3-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;N-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;sulfane
SMILESC.C.CC(=O)N[C@H]1CCC2(CCNCC2)c2ccccc21.CCC(=O)CC.CCC(CC)N1CCC2(CC[C@H](NC(C)=O)c3ccccc32)CC1.S.S
InChIInChI=1S/C21H32N2O.C16H22N2O.C5H10O.2CH4.2H2S/c1-4-17(5-2)23-14-12-21(13-15-23)11-10-20(22-16(3)24)18-8-6-7-9-19(18)21;1-12(19)18-15-6-7-16(8-10-17-11-9-16)14-5-3-2-4-13(14)15;1-3-5(6)4-2;;;;/h6-9,17,20H,4-5,10-15H2,1-3H3,(H,22,24);2-5,15,17H,6-11H2,1H3,(H,18,19);3-4H2,1-2H3;2*1H4;2*1H2/t20-;15-;;;;;/m00...../s1
InChIKeyKKRXSTVTCCNHRL-FIEQBLDJSA-N
MW773.25 g/mol
LogP9.33
Rot. Bonds7

About methane;pentan-3-one;N-[(1S)-1'-pentan-3-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;N-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;sulfane

methane;pentan-3-one;N-[(1S)-1'-pentan-3-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;N-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;sulfane (PubChem CID 159162760) has the molecular formula C44H76N4O3S2 and a molecular weight of 773.25 g/mol. Its IUPAC name is methane;pentan-3-one;N-[(1S)-1'-pentan-3-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;N-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;sulfane.

Molecular Properties

Compound Namemethane;pentan-3-one;N-[(1S)-1'-pentan-3-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;N-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;sulfane
PubChem CID159162760
Molecular FormulaC44H76N4O3S2
Molecular Weight773.25 g/mol
Exact Mass772.54
IUPAC Namemethane;pentan-3-one;N-[(1S)-1'-pentan-3-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;N-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;sulfane
SMILESC.C.CC(=O)N[C@H]1CCC2(CCNCC2)c2ccccc21.CCC(=O)CC.CCC(CC)N1CCC2(CC[C@H](NC(C)=O)c3ccccc32)CC1.S.S
InChIInChI=1S/C21H32N2O.C16H22N2O.C5H10O.2CH4.2H2S/c1-4-17(5-2)23-14-12-21(13-15-23)11-10-20(22-16(3)24)18-8-6-7-9-19(18)21;1-12(19)18-15-6-7-16(8-10-17-11-9-16)14-5-3-2-4-13(14)15;1-3-5(6)4-2;;;;/h6-9,17,20H,4-5,10-15H2,1-3H3,(H,22,24);2-5,15,17H,6-11H2,1H3,(H,18,19);3-4H2,1-2H3;2*1H4;2*1H2/t20-;15-;;;;;/m00...../s1
InChIKeyKKRXSTVTCCNHRL-FIEQBLDJSA-N
XLogP9.33
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.25
LogP ≤ 59.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methane;pentan-3-one;N-[(1S)-1'-pentan-3-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;N-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;sulfane with MolForge

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Related Compounds

NPFF2-R ligand 1
CID 171038153
Chir-29498
CID 72941775
1-(1-butanoylpiperidin-4-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
CID 42693525
N-[(1R)-1'-(3,3-dimethylbutyl)-2,2-difluorospiro[1,3-dihydronaphthalene-4,4'-piperidine]-1-yl]acetamide
CID 24876006
3-acetamido-N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]propanamide
CID 24876185
1-acetyl-N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-3-carboxamide
CID 24876349
1-acetyl-N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]piperidine-4-carboxamide
CID 24876590
N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-4-oxopentanamide
CID 24876753
N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]propanamide
CID 58033733
3-acetamido-N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]propanamide
CID 58033763
N-[(1S)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide
CID 58033823
N-[(1R)-1'-(3,3-dimethylbutyl)-6-fluorospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide
CID 58033882

Frequently Asked Questions

What is the IUPAC name of methane;pentan-3-one;N-[(1S)-1'-pentan-3-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;N-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;sulfane?
The IUPAC name of methane;pentan-3-one;N-[(1S)-1'-pentan-3-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;N-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;sulfane (CID 159162760) is methane;pentan-3-one;N-[(1S)-1'-pentan-3-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;N-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;sulfane.
What is the SMILES notation for methane;pentan-3-one;N-[(1S)-1'-pentan-3-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;N-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;sulfane?
The canonical SMILES for methane;pentan-3-one;N-[(1S)-1'-pentan-3-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;N-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;sulfane is C.C.CC(=O)N[C@H]1CCC2(CCNCC2)c2ccccc21.CCC(=O)CC.CCC(CC)N1CCC2(CC[C@H](NC(C)=O)c3ccccc32)CC1.S.S.
What is the InChIKey of methane;pentan-3-one;N-[(1S)-1'-pentan-3-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;N-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;sulfane?
The InChIKey is KKRXSTVTCCNHRL-FIEQBLDJSA-N. The full InChI is InChI=1S/C21H32N2O.C16H22N2O.C5H10O.2CH4.2H2S/c1-4-17(5-2)23-14-12-21(13-15-23)11-10-20(22-16(3)24)18-8-6-7-9-19(18)21;1-12(19)18-15-6-7-16(8-10-17-11-9-16)14-5-3-2-4-13(14)15;1-3-5(6)4-2;;;;/h6-9,17,20H,4-5,10-15H2,1-3H3,(H,22,24);2-5,15,17H,6-11H2,1H3,(H,18,19);3-4H2,1-2H3;2*1H4;2*1H2/t20-;15-;;;;;/m00...../s1.
What are the key properties of methane;pentan-3-one;N-[(1S)-1'-pentan-3-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;N-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;sulfane?
methane;pentan-3-one;N-[(1S)-1'-pentan-3-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;N-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;sulfane has a molecular weight of 773.25 g/mol, XLogP of 9.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;pentan-3-one;N-[(1S)-1'-pentan-3-ylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;N-[(1S)-spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;sulfane is sourced from PubChem (CID 159162760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).