[1-methyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone

C24H29N5OS2 — CID 45165083

IUPAC[1-methyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
SMILESCn1nc(C(=O)N2CCSCC2)c2c1CCC(NCCc1nc(-c3ccccc3)cs1)C2
InChIInChI=1S/C24H29N5OS2/c1-28-21-8-7-18(15-19(21)23(27-28)24(30)29-11-13-31-14-12-29)25-10-9-22-26-20(16-32-22)17-5-3-2-4-6-17/h2-6,16,18,25H,7-15H2,1H3
InChIKeyRONMGOJTMSZWHL-UHFFFAOYSA-N
MW467.66 g/mol
LogP3.42
Rot. Bonds6

About [1-methyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone

[1-methyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 45165083) has the molecular formula C24H29N5OS2 and a molecular weight of 467.66 g/mol. Its IUPAC name is [1-methyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-methyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID45165083
Molecular FormulaC24H29N5OS2
Molecular Weight467.66 g/mol
Exact Mass467.18
IUPAC Name[1-methyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
SMILESCn1nc(C(=O)N2CCSCC2)c2c1CCC(NCCc1nc(-c3ccccc3)cs1)C2
InChIInChI=1S/C24H29N5OS2/c1-28-21-8-7-18(15-19(21)23(27-28)24(30)29-11-13-31-14-12-29)25-10-9-22-26-20(16-32-22)17-5-3-2-4-6-17/h2-6,16,18,25H,7-15H2,1H3
InChIKeyRONMGOJTMSZWHL-UHFFFAOYSA-N
XLogP3.42
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.66
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-ethyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45164183
azepan-1-yl-[1-methyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45161970
3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-[methyl-[(4-phenyl-1,3-thiazol-2-yl)methyl]amino]-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45164303
[5-[(2,6-difluorophenyl)methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45161357
[(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
[1-methyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 122684082
[5-[(1-hydroxycyclohexyl)methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45163909
3,4-dihydro-1H-isoquinolin-2-yl-[1-methyl-5-(2-propan-2-yloxyethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45165339
3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-1-methyl-5-(2-propan-2-yloxyethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26215160
[5-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45164644
azepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 158514378

Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [1-methyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone (CID 45165083) is [1-methyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [1-methyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [1-methyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone is Cn1nc(C(=O)N2CCSCC2)c2c1CCC(NCCc1nc(-c3ccccc3)cs1)C2.
What is the InChIKey of [1-methyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is RONMGOJTMSZWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5OS2/c1-28-21-8-7-18(15-19(21)23(27-28)24(30)29-11-13-31-14-12-29)25-10-9-22-26-20(16-32-22)17-5-3-2-4-6-17/h2-6,16,18,25H,7-15H2,1H3.
What are the key properties of [1-methyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
[1-methyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 467.66 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 45165083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).