2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide

C26H27N5O2S — CID 46826008

IUPAC2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
SMILESCc1cccc(-n2c(SC(C)C(=O)Nc3cccc4ccccc34)nnc2N2CCOCC2)c1
InChIInChI=1S/C26H27N5O2S/c1-18-7-5-10-21(17-18)31-25(30-13-15-33-16-14-30)28-29-26(31)34-19(2)24(32)27-23-12-6-9-20-8-3-4-11-22(20)23/h3-12,17,19H,13-16H2,1-2H3,(H,27,32)
InChIKeyGQZIHYDVNNYAQQ-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.68
Rot. Bonds6

About 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide

2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide (PubChem CID 46826008) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
PubChem CID46826008
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC Name2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
SMILESCc1cccc(-n2c(SC(C)C(=O)Nc3cccc4ccccc34)nnc2N2CCOCC2)c1
InChIInChI=1S/C26H27N5O2S/c1-18-7-5-10-21(17-18)31-25(30-13-15-33-16-14-30)28-29-26(31)34-19(2)24(32)27-23-12-6-9-20-8-3-4-11-22(20)23/h3-12,17,19H,13-16H2,1-2H3,(H,27,32)
InChIKeyGQZIHYDVNNYAQQ-UHFFFAOYSA-N
XLogP4.68
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18092151
2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 46624901
N-[4-(difluoromethoxy)phenyl]-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826031
2-methyl-N-[4-[2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]propanamide
CID 46826219
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46825980
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 46827104
N-(2-methylphenyl)-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826158
N-[2,6-di(propan-2-yl)phenyl]-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27762452
2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 46826118
(2R)-2-[[5-[(3-methylanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide
CID 40614354
N-methyl-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40659878
(2S)-N-(4-morpholin-4-ylphenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40966971

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The IUPAC name of 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide (CID 46826008) is 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide.
What is the SMILES notation for 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The canonical SMILES for 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide is Cc1cccc(-n2c(SC(C)C(=O)Nc3cccc4ccccc34)nnc2N2CCOCC2)c1.
What is the InChIKey of 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
The InChIKey is GQZIHYDVNNYAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-18-7-5-10-21(17-18)31-25(30-13-15-33-16-14-30)28-29-26(31)34-19(2)24(32)27-23-12-6-9-20-8-3-4-11-22(20)23/h3-12,17,19H,13-16H2,1-2H3,(H,27,32).
What are the key properties of 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide?
2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide has a molecular weight of 473.60 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 46826008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).