N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H25N5O3S — CID 24651656

IUPACN-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1cccc(-c2nnc(SC(C)C(=O)NC(=O)Nc3ccc(C)cc3C)n2C)c1
InChIInChI=1S/C22H25N5O3S/c1-13-9-10-18(14(2)11-13)23-21(29)24-20(28)15(3)31-22-26-25-19(27(22)4)16-7-6-8-17(12-16)30-5/h6-12,15H,1-5H3,(H2,23,24,28,29)
InChIKeyUCPWSAPTTATODK-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.94
Rot. Bonds6

About N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 24651656) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID24651656
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC NameN-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1cccc(-c2nnc(SC(C)C(=O)NC(=O)Nc3ccc(C)cc3C)n2C)c1
InChIInChI=1S/C22H25N5O3S/c1-13-9-10-18(14(2)11-13)23-21(29)24-20(28)15(3)31-22-26-25-19(27(22)4)16-7-6-8-17(12-16)30-5/h6-12,15H,1-5H3,(H2,23,24,28,29)
InChIKeyUCPWSAPTTATODK-UHFFFAOYSA-N
XLogP3.94
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235515
N-(2,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51234940
N-[(2,4-dimethylphenyl)carbamoyl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 24651805
(2S)-N-(2,4-dimethylphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8888051
(2R)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7339458
(2R)-N-(2,5-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8890451
N-(2,6-dimethylphenyl)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 86909527
(2S)-2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 995937
N-[(2,4-dimethylphenyl)carbamoyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 134038781
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
CID 46530001
2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 78763143
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43046742

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 24651656) is N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1cccc(-c2nnc(SC(C)C(=O)NC(=O)Nc3ccc(C)cc3C)n2C)c1.
What is the InChIKey of N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is UCPWSAPTTATODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-13-9-10-18(14(2)11-13)23-21(29)24-20(28)15(3)31-22-26-25-19(27(22)4)16-7-6-8-17(12-16)30-5/h6-12,15H,1-5H3,(H2,23,24,28,29).
What are the key properties of N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 439.54 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)carbamoyl]-2-[[5-(3-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 24651656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).