3-methyl-N-[2-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

C19H22N6O2S2 — CID 2213039

IUPAC3-methyl-N-[2-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCc1cccc(C(=O)NCCc2nnc(SCC(=O)Nc3nc(C)cs3)n2C)c1
InChIInChI=1S/C19H22N6O2S2/c1-12-5-4-6-14(9-12)17(27)20-8-7-15-23-24-19(25(15)3)29-11-16(26)22-18-21-13(2)10-28-18/h4-6,9-10H,7-8,11H2,1-3H3,(H,20,27)(H,21,22,26)
InChIKeyDZXLABFENHCRHX-UHFFFAOYSA-N
MW430.56 g/mol
LogP2.59
Rot. Bonds8

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

3-methyl-N-[2-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 2213039) has the molecular formula C19H22N6O2S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 3-methyl-N-[2-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[2-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID2213039
Molecular FormulaC19H22N6O2S2
Molecular Weight430.56 g/mol
Exact Mass430.12
IUPAC Name3-methyl-N-[2-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCc1cccc(C(=O)NCCc2nnc(SCC(=O)Nc3nc(C)cs3)n2C)c1
InChIInChI=1S/C19H22N6O2S2/c1-12-5-4-6-14(9-12)17(27)20-8-7-15-23-24-19(25(15)3)29-11-16(26)22-18-21-13(2)10-28-18/h4-6,9-10H,7-8,11H2,1-3H3,(H,20,27)(H,21,22,26)
InChIKeyDZXLABFENHCRHX-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 3-methyl-N-[2-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 2213039) is 3-methyl-N-[2-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 3-methyl-N-[2-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 3-methyl-N-[2-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is Cc1cccc(C(=O)NCCc2nnc(SCC(=O)Nc3nc(C)cs3)n2C)c1.
What is the InChIKey of 3-methyl-N-[2-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is DZXLABFENHCRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S2/c1-12-5-4-6-14(9-12)17(27)20-8-7-15-23-24-19(25(15)3)29-11-16(26)22-18-21-13(2)10-28-18/h4-6,9-10H,7-8,11H2,1-3H3,(H,20,27)(H,21,22,26).
What are the key properties of 3-methyl-N-[2-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
3-methyl-N-[2-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 430.56 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 2213039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).