[1-(2-methylpropyl)-5-(3-methylsulfanylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone

C20H34N4O2S — CID 45159658

IUPAC[1-(2-methylpropyl)-5-(3-methylsulfanylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
SMILESCSCCCNC1CCc2c(c(C(=O)N3CCOCC3)nn2CC(C)C)C1
InChIInChI=1S/C20H34N4O2S/c1-15(2)14-24-18-6-5-16(21-7-4-12-27-3)13-17(18)19(22-24)20(25)23-8-10-26-11-9-23/h15-16,21H,4-14H2,1-3H3
InChIKeyHOUHLOCOAKUZDX-UHFFFAOYSA-N
MW394.59 g/mol
LogP2.21
Rot. Bonds8

About [1-(2-methylpropyl)-5-(3-methylsulfanylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone

[1-(2-methylpropyl)-5-(3-methylsulfanylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 45159658) has the molecular formula C20H34N4O2S and a molecular weight of 394.59 g/mol. Its IUPAC name is [1-(2-methylpropyl)-5-(3-methylsulfanylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-(2-methylpropyl)-5-(3-methylsulfanylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
PubChem CID45159658
Molecular FormulaC20H34N4O2S
Molecular Weight394.59 g/mol
Exact Mass394.24
IUPAC Name[1-(2-methylpropyl)-5-(3-methylsulfanylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
SMILESCSCCCNC1CCc2c(c(C(=O)N3CCOCC3)nn2CC(C)C)C1
InChIInChI=1S/C20H34N4O2S/c1-15(2)14-24-18-6-5-16(21-7-4-12-27-3)13-17(18)19(22-24)20(25)23-8-10-26-11-9-23/h15-16,21H,4-14H2,1-3H3
InChIKeyHOUHLOCOAKUZDX-UHFFFAOYSA-N
XLogP2.21
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.59
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(5R)-1-(2-methylpropyl)-5-(3-propan-2-yloxypropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26227028
[(5S)-5-[2-(4-chlorophenyl)ethylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26136109
[5-[2-(4-chlorophenyl)ethylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45159755
[5-[2-(cyclohexen-1-yl)ethylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45161370
[5-(3-methylbutylamino)-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45162186
[(5R)-5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26223478
[(5R)-5-[(2,6-difluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26213807
[5-[(2,6-difluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45165062
[(5S)-5-[(2,5-difluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26219525
[5-[(2,5-difluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45162243
[(5S)-5-[(2-methoxyphenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26139947
[5-[(3-fluorophenyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45163484

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylpropyl)-5-(3-methylsulfanylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-(2-methylpropyl)-5-(3-methylsulfanylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone (CID 45159658) is [1-(2-methylpropyl)-5-(3-methylsulfanylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-(2-methylpropyl)-5-(3-methylsulfanylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-(2-methylpropyl)-5-(3-methylsulfanylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone is CSCCCNC1CCc2c(c(C(=O)N3CCOCC3)nn2CC(C)C)C1.
What is the InChIKey of [1-(2-methylpropyl)-5-(3-methylsulfanylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is HOUHLOCOAKUZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2S/c1-15(2)14-24-18-6-5-16(21-7-4-12-27-3)13-17(18)19(22-24)20(25)23-8-10-26-11-9-23/h15-16,21H,4-14H2,1-3H3.
What are the key properties of [1-(2-methylpropyl)-5-(3-methylsulfanylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone?
[1-(2-methylpropyl)-5-(3-methylsulfanylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 394.59 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylpropyl)-5-(3-methylsulfanylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 45159658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).