azepan-1-yl-[1-methyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone

C21H30N4OS — CID 45161970

IUPACazepan-1-yl-[1-methyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESCn1nc(C(=O)N2CCCCCC2)c2c1CCC(NCCc1cccs1)C2
InChIInChI=1S/C21H30N4OS/c1-24-19-9-8-16(22-11-10-17-7-6-14-27-17)15-18(19)20(23-24)21(26)25-12-4-2-3-5-13-25/h6-7,14,16,22H,2-5,8-13,15H2,1H3
InChIKeyOKLLFKYTMNIYCL-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.19
Rot. Bonds5

About azepan-1-yl-[1-methyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone

azepan-1-yl-[1-methyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone (PubChem CID 45161970) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is azepan-1-yl-[1-methyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-methyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
PubChem CID45161970
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Nameazepan-1-yl-[1-methyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESCn1nc(C(=O)N2CCCCCC2)c2c1CCC(NCCc1cccs1)C2
InChIInChI=1S/C21H30N4OS/c1-24-19-9-8-16(22-11-10-17-7-6-14-27-17)15-18(19)20(23-24)21(26)25-12-4-2-3-5-13-25/h6-7,14,16,22H,2-5,8-13,15H2,1H3
InChIKeyOKLLFKYTMNIYCL-UHFFFAOYSA-N
XLogP3.19
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze azepan-1-yl-[1-methyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone with MolForge

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Related Compounds

[(5R)-1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 26142283
[1-ethyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164738
[1-methyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 122684082
azepan-1-yl-[(5S)-5-[2-(2-methoxyphenyl)ethylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26143098
[(5R)-5-[2-(2-methoxyphenyl)ethylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 26141742
[1-methyl-5-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45165083
azepan-1-yl-[5-(2-phenylethylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 158514378
morpholin-4-yl-[(5S)-1-propyl-5-(thiophen-2-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26231913
(5S)-5-(azepan-1-yl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26223599
[5-[(2,6-difluorophenyl)methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45161357
[1-ethyl-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164558
[5-[(1-hydroxycyclohexyl)methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45163909

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-methyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The IUPAC name of azepan-1-yl-[1-methyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone (CID 45161970) is azepan-1-yl-[1-methyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-methyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-methyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone is Cn1nc(C(=O)N2CCCCCC2)c2c1CCC(NCCc1cccs1)C2.
What is the InChIKey of azepan-1-yl-[1-methyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The InChIKey is OKLLFKYTMNIYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-24-19-9-8-16(22-11-10-17-7-6-14-27-17)15-18(19)20(23-24)21(26)25-12-4-2-3-5-13-25/h6-7,14,16,22H,2-5,8-13,15H2,1H3.
What are the key properties of azepan-1-yl-[1-methyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone?
azepan-1-yl-[1-methyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone has a molecular weight of 386.57 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-methyl-5-(2-thiophen-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone is sourced from PubChem (CID 45161970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).