methyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C18H18N8O3S2 — CID 3184407

IUPACmethyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)nc1C
InChIInChI=1S/C18H18N8O3S2/c1-10-15(16(28)29-3)31-17(19-10)20-14(27)9-30-18-23-22-13(25(18)2)8-26-12-7-5-4-6-11(12)21-24-26/h4-7H,8-9H2,1-3H3,(H,19,20,27)
InChIKeyFXPXVTPHAMROOQ-UHFFFAOYSA-N
MW458.53 g/mol
LogP1.89
Rot. Bonds7

About methyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3184407) has the molecular formula C18H18N8O3S2 and a molecular weight of 458.53 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID3184407
Molecular FormulaC18H18N8O3S2
Molecular Weight458.53 g/mol
Exact Mass458.09
IUPAC Namemethyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)nc1C
InChIInChI=1S/C18H18N8O3S2/c1-10-15(16(28)29-3)31-17(19-10)20-14(27)9-30-18-23-22-13(25(18)2)8-26-12-7-5-4-6-11(12)21-24-26/h4-7H,8-9H2,1-3H3,(H,19,20,27)
InChIKeyFXPXVTPHAMROOQ-UHFFFAOYSA-N
XLogP1.89
TPSA129.71 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze methyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-({2-[(5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl}amino)-4-methyl-1,3-thiazole-5-carboxylate
CID 3238672
2-[2-(5-Benzotriazol-1-ylmethyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-4,5-dimethyl-thiophene-3-carboxylic acid methyl ester
CID 649609
2-[2-(3-Cyclohexyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetylamino]-4-methyl-thiazole-5-carboxylic acid methyl ester
CID 650946
ethyl 4-methyl-2-[(2-{[5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}butanoyl)amino]-1,3-thiazole-5-carboxylate
CID 3240654
4-Methyl-2-[2-(3-methyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetylamino]-thiazole-5-carboxylic acid ethyl ester
CID 3214218
ethyl 2-{[2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 2916341
4-Methyl-2-[2-(3-methyl-3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-acetylamino]-thiazole-5-carboxylic acid methyl ester
CID 3214217
ethyl 2-({[(5-isopropyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio]acetyl}amino)-4-methyl-1,3-thiazole-5-carboxylate
CID 3239788
ethyl 4-methyl-2-[(2-{[5-(propan-2-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}butanoyl)amino]-1,3-thiazole-5-carboxylate
CID 6418271
Ethyl 2-(1-ethylbenzimidazol-2-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 51032685
2-(5-Benzotriazol-1-ylmethyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4,5-dimethyl-thiazol-2-yl)-acetamide
CID 3184402
Ethyl 4-methyl-2-(1-propan-2-ylbenzimidazol-2-yl)-1,3-thiazole-5-carboxylate
CID 51032804

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 3184407) is methyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)CSc2nnc(Cn3nnc4ccccc43)n2C)nc1C.
What is the InChIKey of methyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is FXPXVTPHAMROOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O3S2/c1-10-15(16(28)29-3)31-17(19-10)20-14(27)9-30-18-23-22-13(25(18)2)8-26-12-7-5-4-6-11(12)21-24-26/h4-7H,8-9H2,1-3H3,(H,19,20,27).
What are the key properties of methyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 458.53 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-(benzotriazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3184407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).