N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylbenzamide

C22H25N5O2S — CID 42432750

IUPACN-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylbenzamide
SMILESCSc1nnc(CNC(=O)c2ccc(N3CCOCC3)cc2)n1Cc1ccccc1
InChIInChI=1S/C22H25N5O2S/c1-30-22-25-24-20(27(22)16-17-5-3-2-4-6-17)15-23-21(28)18-7-9-19(10-8-18)26-11-13-29-14-12-26/h2-10H,11-16H2,1H3,(H,23,28)
InChIKeyOMAPYBNVEXIQJC-UHFFFAOYSA-N
MW423.54 g/mol
LogP2.81
Rot. Bonds7

About N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylbenzamide

N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylbenzamide (PubChem CID 42432750) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylbenzamide.

Molecular Properties

Compound NameN-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylbenzamide
PubChem CID42432750
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC NameN-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylbenzamide
SMILESCSc1nnc(CNC(=O)c2ccc(N3CCOCC3)cc2)n1Cc1ccccc1
InChIInChI=1S/C22H25N5O2S/c1-30-22-25-24-20(27(22)16-17-5-3-2-4-6-17)15-23-21(28)18-7-9-19(10-8-18)26-11-13-29-14-12-26/h2-10H,11-16H2,1H3,(H,23,28)
InChIKeyOMAPYBNVEXIQJC-UHFFFAOYSA-N
XLogP2.81
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-3-(3,5-dimethylpyrazol-1-yl)benzamide
CID 42434811
N-benzyl-4-(morpholin-4-ylmethyl)benzamide
CID 786772
N-[[4-benzyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 26346800
N-[(2R)-2-hydroxy-3-phenylpropyl]-4-morpholin-4-ylbenzamide
CID 95327413
N-[(4-benzyl-5-propylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
CID 7095937
(4S)-N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2,2-dimethyloxane-4-carboxamide
CID 26342023
N-[[4-benzyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 45200224
N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 42499126
N-[[4-benzyl-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827378
N-[[4-benzyl-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 4275424
3,4-dichloro-N-[[4-ethyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 126360594
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 30560333

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylbenzamide?
The IUPAC name of N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylbenzamide (CID 42432750) is N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylbenzamide.
What is the SMILES notation for N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylbenzamide?
The canonical SMILES for N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylbenzamide is CSc1nnc(CNC(=O)c2ccc(N3CCOCC3)cc2)n1Cc1ccccc1.
What is the InChIKey of N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylbenzamide?
The InChIKey is OMAPYBNVEXIQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-30-22-25-24-20(27(22)16-17-5-3-2-4-6-17)15-23-21(28)18-7-9-19(10-8-18)26-11-13-29-14-12-26/h2-10H,11-16H2,1H3,(H,23,28).
What are the key properties of N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylbenzamide?
N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylbenzamide has a molecular weight of 423.54 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 42432750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).