[1-methyl-5-[(1-piperidin-1-ylcyclohexyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone

C25H41N5OS — CID 45160967

IUPAC[1-methyl-5-[(1-piperidin-1-ylcyclohexyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
SMILESCn1nc(C(=O)N2CCSCC2)c2c1CCC(NCC1(N3CCCCC3)CCCCC1)C2
InChIInChI=1S/C25H41N5OS/c1-28-22-9-8-20(18-21(22)23(27-28)24(31)29-14-16-32-17-15-29)26-19-25(10-4-2-5-11-25)30-12-6-3-7-13-30/h20,26H,2-19H2,1H3
InChIKeyWCVHKPUNJJMPGZ-UHFFFAOYSA-N
MW459.70 g/mol
LogP3.24
Rot. Bonds5

About [1-methyl-5-[(1-piperidin-1-ylcyclohexyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone

[1-methyl-5-[(1-piperidin-1-ylcyclohexyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 45160967) has the molecular formula C25H41N5OS and a molecular weight of 459.70 g/mol. Its IUPAC name is [1-methyl-5-[(1-piperidin-1-ylcyclohexyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-methyl-5-[(1-piperidin-1-ylcyclohexyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID45160967
Molecular FormulaC25H41N5OS
Molecular Weight459.70 g/mol
Exact Mass459.30
IUPAC Name[1-methyl-5-[(1-piperidin-1-ylcyclohexyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
SMILESCn1nc(C(=O)N2CCSCC2)c2c1CCC(NCC1(N3CCCCC3)CCCCC1)C2
InChIInChI=1S/C25H41N5OS/c1-28-22-9-8-20(18-21(22)23(27-28)24(31)29-14-16-32-17-15-29)26-19-25(10-4-2-5-11-25)30-12-6-3-7-13-30/h20,26H,2-19H2,1H3
InChIKeyWCVHKPUNJJMPGZ-UHFFFAOYSA-N
XLogP3.24
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.70
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(5S)-1-methyl-5-[(1-piperidin-1-ylcyclohexyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 51656926
[5-[(1-hydroxycyclohexyl)methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45163909
[5-[(2,6-difluorophenyl)methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45161357
azepan-1-yl-[1-methyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45161970
[1-methyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 122684082
N-(furan-2-ylmethyl)-N,1-dimethyl-5-[(1-morpholin-4-ylcyclohexyl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45161168
[(5R)-5-[(1-hydroxycyclohexyl)methylamino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 26220538
[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45164644
[1-methyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45165083
[5-(prop-2-enylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45161871
[(5R)-5-[2-(2-methoxyphenyl)ethylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 26141742
azepan-1-yl-[(5S)-5-[2-(2-methoxyphenyl)ethylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26143098

Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-[(1-piperidin-1-ylcyclohexyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [1-methyl-5-[(1-piperidin-1-ylcyclohexyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone (CID 45160967) is [1-methyl-5-[(1-piperidin-1-ylcyclohexyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [1-methyl-5-[(1-piperidin-1-ylcyclohexyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [1-methyl-5-[(1-piperidin-1-ylcyclohexyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone is Cn1nc(C(=O)N2CCSCC2)c2c1CCC(NCC1(N3CCCCC3)CCCCC1)C2.
What is the InChIKey of [1-methyl-5-[(1-piperidin-1-ylcyclohexyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is WCVHKPUNJJMPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5OS/c1-28-22-9-8-20(18-21(22)23(27-28)24(31)29-14-16-32-17-15-29)26-19-25(10-4-2-5-11-25)30-12-6-3-7-13-30/h20,26H,2-19H2,1H3.
What are the key properties of [1-methyl-5-[(1-piperidin-1-ylcyclohexyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
[1-methyl-5-[(1-piperidin-1-ylcyclohexyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 459.70 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-[(1-piperidin-1-ylcyclohexyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 45160967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).