(2S)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide

C22H32N4O2S — CID 8885926

IUPAC(2S)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide
SMILESCOCCn1c(Cc2ccccc2)nnc1S[C@@H](C)C(=O)NC1CCCCCC1
InChIInChI=1S/C22H32N4O2S/c1-17(21(27)23-19-12-8-3-4-9-13-19)29-22-25-24-20(26(22)14-15-28-2)16-18-10-6-5-7-11-18/h5-7,10-11,17,19H,3-4,8-9,12-16H2,1-2H3,(H,23,27)/t17-/m0/s1
InChIKeyWTSNBUIDXKWVJN-KRWDZBQOSA-N
MW416.59 g/mol
LogP3.83
Rot. Bonds9

About (2S)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide

(2S)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide (PubChem CID 8885926) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is (2S)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide
PubChem CID8885926
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name(2S)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide
SMILESCOCCn1c(Cc2ccccc2)nnc1S[C@@H](C)C(=O)NC1CCCCCC1
InChIInChI=1S/C22H32N4O2S/c1-17(21(27)23-19-12-8-3-4-9-13-19)29-22-25-24-20(26(22)14-15-28-2)16-18-10-6-5-7-11-18/h5-7,10-11,17,19H,3-4,8-9,12-16H2,1-2H3,(H,23,27)/t17-/m0/s1
InChIKeyWTSNBUIDXKWVJN-KRWDZBQOSA-N
XLogP3.83
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide with MolForge

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Related Compounds

(2R)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8885936
(2R)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide
CID 8885960
N-cyclopentyl-2-[[4-(2-methoxyethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42969468
2-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopentylpropanamide
CID 42979314
(2S)-N-cyclopropyl-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7634272
2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7815553
1-[(2R)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 8885901
2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 126221799
2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 7471910
N-cyclopropyl-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42988345
(2R)-N-cycloheptyl-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8578602
(2S)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-cyclopentylpropanamide
CID 7988699

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide?
The IUPAC name of (2S)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide (CID 8885926) is (2S)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide.
What is the SMILES notation for (2S)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide?
The canonical SMILES for (2S)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide is COCCn1c(Cc2ccccc2)nnc1S[C@@H](C)C(=O)NC1CCCCCC1.
What is the InChIKey of (2S)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide?
The InChIKey is WTSNBUIDXKWVJN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-17(21(27)23-19-12-8-3-4-9-13-19)29-22-25-24-20(26(22)14-15-28-2)16-18-10-6-5-7-11-18/h5-7,10-11,17,19H,3-4,8-9,12-16H2,1-2H3,(H,23,27)/t17-/m0/s1.
What are the key properties of (2S)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide?
(2S)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide has a molecular weight of 416.59 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide is sourced from PubChem (CID 8885926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).