3-ethylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)azepane-1-carboxamide

C17H28N4OS — CID 136559242

IUPAC3-ethylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)azepane-1-carboxamide
SMILESCCSC1CCCCN(C(=O)Nc2c3c(nn2C)CCCC3)C1
InChIInChI=1S/C17H28N4OS/c1-3-23-13-8-6-7-11-21(12-13)17(22)18-16-14-9-4-5-10-15(14)19-20(16)2/h13H,3-12H2,1-2H3,(H,18,22)
InChIKeyQKEWZIBOPQASKN-UHFFFAOYSA-N
MW336.51 g/mol
LogP3.44
Rot. Bonds3

About 3-ethylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)azepane-1-carboxamide

3-ethylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)azepane-1-carboxamide (PubChem CID 136559242) has the molecular formula C17H28N4OS and a molecular weight of 336.51 g/mol. Its IUPAC name is 3-ethylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)azepane-1-carboxamide.

Molecular Properties

Compound Name3-ethylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)azepane-1-carboxamide
PubChem CID136559242
Molecular FormulaC17H28N4OS
Molecular Weight336.51 g/mol
Exact Mass336.20
IUPAC Name3-ethylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)azepane-1-carboxamide
SMILESCCSC1CCCCN(C(=O)Nc2c3c(nn2C)CCCC3)C1
InChIInChI=1S/C17H28N4OS/c1-3-23-13-8-6-7-11-21(12-13)17(22)18-16-14-9-4-5-10-15(14)19-20(16)2/h13H,3-12H2,1-2H3,(H,18,22)
InChIKeyQKEWZIBOPQASKN-UHFFFAOYSA-N
XLogP3.44
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)-2-(oxan-2-ylmethylsulfanyl)acetamide
CID 136557584
2-amino-N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)pentanamide
CID 119345963
(3-ethylsulfanylazepan-1-yl)-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]methanone
CID 126836009
1-(3-ethylsulfanylazepan-1-yl)prop-2-en-1-one
CID 136538507
4-(3-ethylsulfanylazepane-1-carbonyl)-N-(3-methylphenyl)piperidine-1-carboxamide
CID 86938918
N-[(2-tert-butyl-1,2,4-triazol-3-yl)methyl]-3-ethylsulfanylazepane-1-carboxamide
CID 122139965
3-amino-1-(3-ethylsulfanylazepan-1-yl)propan-1-one
CID 119323587
5-(3-ethylsulfanylazepane-1-carbonyl)thiophene-2-carboxylic acid
CID 119184955
(3-aminophenyl)-(3-ethylsulfanylazepan-1-yl)methanone;hydrochloride
CID 119783621
2-(4-aminophenyl)-N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide;hydrochloride
CID 119822829
2-benzylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanamide
CID 136557587
4-ethoxy-N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)benzamide
CID 30859113

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)azepane-1-carboxamide?
The IUPAC name of 3-ethylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)azepane-1-carboxamide (CID 136559242) is 3-ethylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)azepane-1-carboxamide.
What is the SMILES notation for 3-ethylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)azepane-1-carboxamide?
The canonical SMILES for 3-ethylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)azepane-1-carboxamide is CCSC1CCCCN(C(=O)Nc2c3c(nn2C)CCCC3)C1.
What is the InChIKey of 3-ethylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)azepane-1-carboxamide?
The InChIKey is QKEWZIBOPQASKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4OS/c1-3-23-13-8-6-7-11-21(12-13)17(22)18-16-14-9-4-5-10-15(14)19-20(16)2/h13H,3-12H2,1-2H3,(H,18,22).
What are the key properties of 3-ethylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)azepane-1-carboxamide?
3-ethylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)azepane-1-carboxamide has a molecular weight of 336.51 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)azepane-1-carboxamide is sourced from PubChem (CID 136559242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).