[1-propyl-5-(3-pyridin-4-ylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone

C23H33N5OS — CID 45161746

IUPAC[1-propyl-5-(3-pyridin-4-ylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
SMILESCCCn1nc(C(=O)N2CCSCC2)c2c1CCC(NCCCc1ccncc1)C2
InChIInChI=1S/C23H33N5OS/c1-2-12-28-21-6-5-19(25-9-3-4-18-7-10-24-11-8-18)17-20(21)22(26-28)23(29)27-13-15-30-16-14-27/h7-8,10-11,19,25H,2-6,9,12-17H2,1H3
InChIKeyFDSQEAQYUAENEX-UHFFFAOYSA-N
MW427.62 g/mol
LogP2.96
Rot. Bonds8

About [1-propyl-5-(3-pyridin-4-ylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone

[1-propyl-5-(3-pyridin-4-ylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 45161746) has the molecular formula C23H33N5OS and a molecular weight of 427.62 g/mol. Its IUPAC name is [1-propyl-5-(3-pyridin-4-ylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-propyl-5-(3-pyridin-4-ylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID45161746
Molecular FormulaC23H33N5OS
Molecular Weight427.62 g/mol
Exact Mass427.24
IUPAC Name[1-propyl-5-(3-pyridin-4-ylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
SMILESCCCn1nc(C(=O)N2CCSCC2)c2c1CCC(NCCCc1ccncc1)C2
InChIInChI=1S/C23H33N5OS/c1-2-12-28-21-6-5-19(25-9-3-4-18-7-10-24-11-8-18)17-20(21)22(26-28)23(29)27-13-15-30-16-14-27/h7-8,10-11,19,25H,2-6,9,12-17H2,1H3
InChIKeyFDSQEAQYUAENEX-UHFFFAOYSA-N
XLogP2.96
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.62
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-propyl-5-(3-pyridin-4-ylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone with MolForge

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Related Compounds

azepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 158514378
N-[3-(methylamino)propyl]-1-propyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 146641575
piperidin-1-yl-[1-propyl-5-(2-pyridin-3-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45159093
[5-(prop-2-enylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45161871
piperidin-1-yl-[1-propyl-5-(3-pyridin-4-ylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 149071006
[1-methyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 122684082
[5-[2-(4-morpholin-4-ylphenyl)ethylamino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 167341646
azepan-1-yl-[(5R)-1-prop-2-enyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26147670
azepan-1-yl-[1-ethyl-5-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45162740
morpholin-4-yl-[(5S)-1-propyl-5-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26231913
(5-hydroxy-1-propyl-4,5,6,7-tetrahydroindazol-3-yl)-thiomorpholin-4-ylmethanone
CID 131892611
[1-ethyl-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164558

Frequently Asked Questions

What is the IUPAC name of [1-propyl-5-(3-pyridin-4-ylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [1-propyl-5-(3-pyridin-4-ylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone (CID 45161746) is [1-propyl-5-(3-pyridin-4-ylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [1-propyl-5-(3-pyridin-4-ylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [1-propyl-5-(3-pyridin-4-ylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone is CCCn1nc(C(=O)N2CCSCC2)c2c1CCC(NCCCc1ccncc1)C2.
What is the InChIKey of [1-propyl-5-(3-pyridin-4-ylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is FDSQEAQYUAENEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5OS/c1-2-12-28-21-6-5-19(25-9-3-4-18-7-10-24-11-8-18)17-20(21)22(26-28)23(29)27-13-15-30-16-14-27/h7-8,10-11,19,25H,2-6,9,12-17H2,1H3.
What are the key properties of [1-propyl-5-(3-pyridin-4-ylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
[1-propyl-5-(3-pyridin-4-ylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 427.62 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-propyl-5-(3-pyridin-4-ylpropylamino)-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 45161746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).