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

C19H22N6O3S2 — CID 2967902

IUPAC4-methoxy-N-[1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NC(C)c2nnc(SCC(=O)Nc3nc(C)cs3)n2C)cc1
InChIInChI=1S/C19H22N6O3S2/c1-11-9-29-18(20-11)22-15(26)10-30-19-24-23-16(25(19)3)12(2)21-17(27)13-5-7-14(28-4)8-6-13/h5-9,12H,10H2,1-4H3,(H,21,27)(H,20,22,26)
InChIKeySGJXTHKHYAYUAV-UHFFFAOYSA-N
MW446.56 g/mol
LogP2.81
Rot. Bonds8

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

4-methoxy-N-[1-[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 2967902) has the molecular formula C19H22N6O3S2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 4-methoxy-N-[1-[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 Name4-methoxy-N-[1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID2967902
Molecular FormulaC19H22N6O3S2
Molecular Weight446.56 g/mol
Exact Mass446.12
IUPAC Name4-methoxy-N-[1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NC(C)c2nnc(SCC(=O)Nc3nc(C)cs3)n2C)cc1
InChIInChI=1S/C19H22N6O3S2/c1-11-9-29-18(20-11)22-15(26)10-30-19-24-23-16(25(19)3)12(2)21-17(27)13-5-7-14(28-4)8-6-13/h5-9,12H,10H2,1-4H3,(H,21,27)(H,20,22,26)
InChIKeySGJXTHKHYAYUAV-UHFFFAOYSA-N
XLogP2.81
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-methoxy-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide
CID 16660470
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CID 652968
N-[2-(4-ethyl-5-{[2-(4-methoxyphenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 1299132
2-(4-methoxyphenyl)-N-[(4-methyl-5-{[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)methyl]acetamide
CID 1797286
N-[1-[5-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 2977544
N-[1-(5-{[2-(cyclopentylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide
CID 6495949
2-(4-Fluorophenyl)-N-{2-[2-(4-methoxyphenyl)-[1,2,4]triazolo[3,2-B][1,3]thiazol-6-YL]ethyl}acetamide
CID 7243428
N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 14962267
3-Bromo-N-{2-[2-(4-methoxyphenyl)-[1,2,4]triazolo[3,2-B][1,3]thiazol-6-YL]ethyl}benzamide
CID 16021623
N-(4-(2-((4-fluorobenzyl)amino)-2-oxoethyl)thiazol-2-yl)-4-methoxybenzamide
CID 18567955
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CID 4106267

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[1-[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 4-methoxy-N-[1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 2967902) is 4-methoxy-N-[1-[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 4-methoxy-N-[1-[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 4-methoxy-N-[1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is COc1ccc(C(=O)NC(C)c2nnc(SCC(=O)Nc3nc(C)cs3)n2C)cc1.
What is the InChIKey of 4-methoxy-N-[1-[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 SGJXTHKHYAYUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S2/c1-11-9-29-18(20-11)22-15(26)10-30-19-24-23-16(25(19)3)12(2)21-17(27)13-5-7-14(28-4)8-6-13/h5-9,12H,10H2,1-4H3,(H,21,27)(H,20,22,26).
What are the key properties of 4-methoxy-N-[1-[4-methyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
4-methoxy-N-[1-[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 446.56 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[1-[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 2967902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).