2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide

C20H24N6O2S2 — CID 6497810

IUPAC2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
SMILESCc1ccc(NC(=O)Cc2nnc(SC(C)C(=O)Nc3nc(C)cs3)n2C)c(C)c1
InChIInChI=1S/C20H24N6O2S2/c1-11-6-7-15(12(2)8-11)22-17(27)9-16-24-25-20(26(16)5)30-14(4)18(28)23-19-21-13(3)10-29-19/h6-8,10,14H,9H2,1-5H3,(H,22,27)(H,21,23,28)
InChIKeyCMJWWAFVOLJPHA-UHFFFAOYSA-N
MW444.59 g/mol
LogP3.50
Rot. Bonds7

About 2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide

2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide (PubChem CID 6497810) has the molecular formula C20H24N6O2S2 and a molecular weight of 444.59 g/mol. Its IUPAC name is 2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
PubChem CID6497810
Molecular FormulaC20H24N6O2S2
Molecular Weight444.59 g/mol
Exact Mass444.14
IUPAC Name2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
SMILESCc1ccc(NC(=O)Cc2nnc(SC(C)C(=O)Nc3nc(C)cs3)n2C)c(C)c1
InChIInChI=1S/C20H24N6O2S2/c1-11-6-7-15(12(2)8-11)22-17(27)9-16-24-25-20(26(16)5)30-14(4)18(28)23-19-21-13(3)10-29-19/h6-8,10,14H,9H2,1-5H3,(H,22,27)(H,21,23,28)
InChIKeyCMJWWAFVOLJPHA-UHFFFAOYSA-N
XLogP3.50
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.59
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide with MolForge

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Related Compounds

(2R)-2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 41008061
(2R)-2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 7369154
(2R)-2-[[4-ethyl-5-[2-(2-fluoroanilino)-2-oxoethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 40990305
4-methoxy-N-[[4-methyl-5-[(2S)-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40990289
N-(2,4-dimethylphenyl)-2-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 4566382
(2S)-N-(2,4-dimethylphenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8937367
2-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-ethylphenyl)acetamide
CID 3386792
(2S)-2-[[5-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 41008608
N-(2,4-dimethylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51234940
(2S)-2-[[5-(2-anilino-2-oxoethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 41008564
N-(2,4-dimethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51236371
N-(2,4-dimethylphenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 51235515

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide (CID 6497810) is 2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide is Cc1ccc(NC(=O)Cc2nnc(SC(C)C(=O)Nc3nc(C)cs3)n2C)c(C)c1.
What is the InChIKey of 2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is CMJWWAFVOLJPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S2/c1-11-6-7-15(12(2)8-11)22-17(27)9-16-24-25-20(26(16)5)30-14(4)18(28)23-19-21-13(3)10-29-19/h6-8,10,14H,9H2,1-5H3,(H,22,27)(H,21,23,28).
What are the key properties of 2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide?
2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 444.59 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 6497810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).