4-methyl-N-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide

C22H26N6O2S — CID 126165781

IUPAC4-methyl-N-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
SMILESCc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccccn3)n2C)C(C)C)cc1
InChIInChI=1S/C22H26N6O2S/c1-14(2)19(25-21(30)16-10-8-15(3)9-11-16)20-26-27-22(28(20)4)31-13-18(29)24-17-7-5-6-12-23-17/h5-12,14,19H,13H2,1-4H3,(H,25,30)(H,23,24,29)/t19-/m1/s1
InChIKeyNBGRUPCCRVSYQK-LJQANCHMSA-N
MW438.56 g/mol
LogP3.38
Rot. Bonds8

About 4-methyl-N-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide

4-methyl-N-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 126165781) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 4-methyl-N-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
PubChem CID126165781
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name4-methyl-N-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
SMILESCc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccccn3)n2C)C(C)C)cc1
InChIInChI=1S/C22H26N6O2S/c1-14(2)19(25-21(30)16-10-8-15(3)9-11-16)20-26-27-22(28(20)4)31-13-18(29)24-17-7-5-6-12-23-17/h5-12,14,19H,13H2,1-4H3,(H,25,30)(H,23,24,29)/t19-/m1/s1
InChIKeyNBGRUPCCRVSYQK-LJQANCHMSA-N
XLogP3.38
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-methyl-N-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide with MolForge

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Related Compounds

N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126168065
4-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126167995
4-methyl-N-[2-methyl-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)propyl]benzamide
CID 4026286
methyl 2-[[2-[[4-methyl-5-[2-methyl-1-[(4-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 5201599
3-[[2-[[4-methyl-5-[(1S)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 124578992
N-[(1S)-1-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126167657
N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126170540
N-[(1R)-1-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124525899
N-[(1S)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126170539
N-[(1S)-1-[5-[2-(4-iodo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126168679
4-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126357048
ethyl 4-[[2-[[4-methyl-5-[(1R)-2-methyl-1-[(4-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126177699

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The IUPAC name of 4-methyl-N-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 126165781) is 4-methyl-N-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.
What is the SMILES notation for 4-methyl-N-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The canonical SMILES for 4-methyl-N-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is Cc1ccc(C(=O)N[C@@H](c2nnc(SCC(=O)Nc3ccccn3)n2C)C(C)C)cc1.
What is the InChIKey of 4-methyl-N-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The InChIKey is NBGRUPCCRVSYQK-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-14(2)19(25-21(30)16-10-8-15(3)9-11-16)20-26-27-22(28(20)4)31-13-18(29)24-17-7-5-6-12-23-17/h5-12,14,19H,13H2,1-4H3,(H,25,30)(H,23,24,29)/t19-/m1/s1.
What are the key properties of 4-methyl-N-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
4-methyl-N-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 438.56 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1R)-2-methyl-1-[4-methyl-5-[2-oxo-2-(pyridin-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 126165781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).