2-benzylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanamide

C18H23N3OS — CID 136557587

IUPAC2-benzylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanamide
SMILESCC(SCc1ccccc1)C(=O)Nc1c2c(nn1C)CCCC2
InChIInChI=1S/C18H23N3OS/c1-13(23-12-14-8-4-3-5-9-14)18(22)19-17-15-10-6-7-11-16(15)20-21(17)2/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H,19,22)
InChIKeyVXOBDKICPIELKC-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.56
Rot. Bonds5

About 2-benzylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanamide

2-benzylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanamide (PubChem CID 136557587) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanamide
PubChem CID136557587
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name2-benzylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanamide
SMILESCC(SCc1ccccc1)C(=O)Nc1c2c(nn1C)CCCC2
InChIInChI=1S/C18H23N3OS/c1-13(23-12-14-8-4-3-5-9-14)18(22)19-17-15-10-6-7-11-16(15)20-21(17)2/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H,19,22)
InChIKeyVXOBDKICPIELKC-UHFFFAOYSA-N
XLogP3.56
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.56
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-(pyridin-2-ylmethylsulfanyl)acetamide
CID 136557586
2-benzylsulfanyl-N-(2-propan-2-ylphenyl)propanamide
CID 2943119
(2S)-2-benzylsulfanyl-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 9459480
(2S)-2-benzylsulfanyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 100500248
(2S)-2-benzylsulfanyl-N-(4-piperidin-1-ylphenyl)propanamide
CID 95288755
N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 47777690
(2R)-2-benzylsulfanylpropanehydrazide
CID 28840047
(2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide
CID 2271946
2-benzylsulfanyl-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
CID 133244520
(2S)-2-benzylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 52646335
methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-methylbenzoate
CID 1121995
2-[[(2R)-2-benzylsulfanylpropanoyl]amino]benzoic acid
CID 9349511

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanamide?
The IUPAC name of 2-benzylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanamide (CID 136557587) is 2-benzylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanamide?
The canonical SMILES for 2-benzylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanamide is CC(SCc1ccccc1)C(=O)Nc1c2c(nn1C)CCCC2.
What is the InChIKey of 2-benzylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanamide?
The InChIKey is VXOBDKICPIELKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-13(23-12-14-8-4-3-5-9-14)18(22)19-17-15-10-6-7-11-16(15)20-21(17)2/h3-5,8-9,13H,6-7,10-12H2,1-2H3,(H,19,22).
What are the key properties of 2-benzylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanamide?
2-benzylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanamide has a molecular weight of 329.47 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)propanamide is sourced from PubChem (CID 136557587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).