2-methyl-N-[4-[2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]propanamide

C26H31N5O3S — CID 46826219

IUPAC2-methyl-N-[4-[2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]propanamide
SMILESCc1cccc(-n2c(SC(C)C(=O)c3ccc(NC(=O)C(C)C)cc3)nnc2N2CCOCC2)c1
InChIInChI=1S/C26H31N5O3S/c1-17(2)24(33)27-21-10-8-20(9-11-21)23(32)19(4)35-26-29-28-25(30-12-14-34-15-13-30)31(26)22-7-5-6-18(3)16-22/h5-11,16-17,19H,12-15H2,1-4H3,(H,27,33)
InChIKeyGWOKISIMHIECNK-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.37
Rot. Bonds8

About 2-methyl-N-[4-[2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]propanamide

2-methyl-N-[4-[2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]propanamide (PubChem CID 46826219) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-methyl-N-[4-[2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[4-[2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]propanamide
PubChem CID46826219
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC Name2-methyl-N-[4-[2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]propanamide
SMILESCc1cccc(-n2c(SC(C)C(=O)c3ccc(NC(=O)C(C)C)cc3)nnc2N2CCOCC2)c1
InChIInChI=1S/C26H31N5O3S/c1-17(2)24(33)27-21-10-8-20(9-11-21)23(32)19(4)35-26-29-28-25(30-12-14-34-15-13-30)31(26)22-7-5-6-18(3)16-22/h5-11,16-17,19H,12-15H2,1-4H3,(H,27,33)
InChIKeyGWOKISIMHIECNK-UHFFFAOYSA-N
XLogP4.37
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(difluoromethoxy)phenyl]-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46826031
2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 46624901
N-(4-acetylphenyl)-2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46827019
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-naphthalen-1-ylpropanamide
CID 46826008
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 46827025
(2S)-N-(4-morpholin-4-ylphenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40966971
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46825980
1-(4-ethylphenyl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 154775358
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 46827104
4-[2-[[4-(3-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzamide
CID 46826858
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-[2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]propanamide?
The IUPAC name of 2-methyl-N-[4-[2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]propanamide (CID 46826219) is 2-methyl-N-[4-[2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-[4-[2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]propanamide?
The canonical SMILES for 2-methyl-N-[4-[2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]propanamide is Cc1cccc(-n2c(SC(C)C(=O)c3ccc(NC(=O)C(C)C)cc3)nnc2N2CCOCC2)c1.
What is the InChIKey of 2-methyl-N-[4-[2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]propanamide?
The InChIKey is GWOKISIMHIECNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-17(2)24(33)27-21-10-8-20(9-11-21)23(32)19(4)35-26-29-28-25(30-12-14-34-15-13-30)31(26)22-7-5-6-18(3)16-22/h5-11,16-17,19H,12-15H2,1-4H3,(H,27,33).
What are the key properties of 2-methyl-N-[4-[2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]propanamide?
2-methyl-N-[4-[2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]propanamide has a molecular weight of 493.63 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-[2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]propanamide is sourced from PubChem (CID 46826219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).