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

C19H22N6O2S2 — CID 2941482

IUPACN-[2-methyl-1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2nccs2)n1C
InChIInChI=1S/C19H22N6O2S2/c1-12(2)15(22-17(27)13-7-5-4-6-8-13)16-23-24-19(25(16)3)29-11-14(26)21-18-20-9-10-28-18/h4-10,12,15H,11H2,1-3H3,(H,22,27)(H,20,21,26)
InChIKeyCTHYHHKEZHSLAV-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.13
Rot. Bonds8

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

N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 2941482) has the molecular formula C19H22N6O2S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

Compound NameN-[2-methyl-1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
PubChem CID2941482
Molecular FormulaC19H22N6O2S2
Molecular Weight430.56 g/mol
Exact Mass430.12
IUPAC NameN-[2-methyl-1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2nccs2)n1C
InChIInChI=1S/C19H22N6O2S2/c1-12(2)15(22-17(27)13-7-5-4-6-8-13)16-23-24-19(25(16)3)29-11-14(26)21-18-20-9-10-28-18/h4-10,12,15H,11H2,1-3H3,(H,22,27)(H,20,21,26)
InChIKeyCTHYHHKEZHSLAV-UHFFFAOYSA-N
XLogP3.13
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The IUPAC name of N-[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 2941482) is N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.
What is the SMILES notation for N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The canonical SMILES for N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is CC(C)C(NC(=O)c1ccccc1)c1nnc(SCC(=O)Nc2nccs2)n1C.
What is the InChIKey of N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
The InChIKey is CTHYHHKEZHSLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S2/c1-12(2)15(22-17(27)13-7-5-4-6-8-13)16-23-24-19(25(16)3)29-11-14(26)21-18-20-9-10-28-18/h4-10,12,15H,11H2,1-3H3,(H,22,27)(H,20,21,26).
What are the key properties of N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?
N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 430.56 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-[4-methyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 2941482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).