N-[1-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide

C23H27N5O2S — CID 4570476

IUPACN-[1-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
SMILESCc1cccc(NC(=O)CSc2n[nH]c(C(NC(=O)c3ccccc3)C(C)C)n2)c1C
InChIInChI=1S/C23H27N5O2S/c1-14(2)20(25-22(30)17-10-6-5-7-11-17)21-26-23(28-27-21)31-13-19(29)24-18-12-8-9-15(3)16(18)4/h5-12,14,20H,13H2,1-4H3,(H,24,29)(H,25,30)(H,26,27,28)
InChIKeyBSSSXOIZGUZYKV-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.28
Rot. Bonds8

About N-[1-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide

N-[1-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide (PubChem CID 4570476) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-[1-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide.

Molecular Properties

Compound NameN-[1-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
PubChem CID4570476
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC NameN-[1-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
SMILESCc1cccc(NC(=O)CSc2n[nH]c(C(NC(=O)c3ccccc3)C(C)C)n2)c1C
InChIInChI=1S/C23H27N5O2S/c1-14(2)20(25-22(30)17-10-6-5-7-11-17)21-26-23(28-27-21)31-13-19(29)24-18-12-8-9-15(3)16(18)4/h5-12,14,20H,13H2,1-4H3,(H,24,29)(H,25,30)(H,26,27,28)
InChIKeyBSSSXOIZGUZYKV-UHFFFAOYSA-N
XLogP4.28
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[3-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
CID 5141359
N-[(1S)-1-[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126169615
N-[2-methyl-1-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]benzamide
CID 3382626
N-[(1R)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126169236
N-[(1S)-2-methyl-1-[3-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]propyl]-3-nitrobenzamide
CID 126178593
N-(3-chloro-2-methylphenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 29317070
N-[(1R)-1-[3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126163258
2,4-dichloro-N-[(1R)-1-[3-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
CID 126175870
N-(2,3-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3441907
2,4-dichloro-N-[(1R)-1-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
CID 126170608
2,4-dichloro-N-[(1S)-1-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
CID 126168516
N-[(1S)-1-[3-[2-(4-hydroxy-3-nitroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-3-nitrobenzamide
CID 126158632

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide?
The IUPAC name of N-[1-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide (CID 4570476) is N-[1-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide.
What is the SMILES notation for N-[1-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide?
The canonical SMILES for N-[1-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide is Cc1cccc(NC(=O)CSc2n[nH]c(C(NC(=O)c3ccccc3)C(C)C)n2)c1C.
What is the InChIKey of N-[1-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide?
The InChIKey is BSSSXOIZGUZYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-14(2)20(25-22(30)17-10-6-5-7-11-17)21-26-23(28-27-21)31-13-19(29)24-18-12-8-9-15(3)16(18)4/h5-12,14,20H,13H2,1-4H3,(H,24,29)(H,25,30)(H,26,27,28).
What are the key properties of N-[1-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide?
N-[1-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide has a molecular weight of 437.57 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 4570476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).