ethyl 4-[2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate

C26H27N7O4S2 — CID 3447658

IUPACethyl 4-[2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2csc(CSc3nnc(-c4ccncc4)n3-c3ccccc3OC)n2)CC1
InChIInChI=1S/C26H27N7O4S2/c1-3-37-26(35)32-14-12-31(13-15-32)24(34)19-16-38-22(28-19)17-39-25-30-29-23(18-8-10-27-11-9-18)33(25)20-6-4-5-7-21(20)36-2/h4-11,16H,3,12-15,17H2,1-2H3
InChIKeyIFCIWSGJFGQFMU-UHFFFAOYSA-N
MW565.68 g/mol
LogP4.00
Rot. Bonds8

About ethyl 4-[2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 3447658) has the molecular formula C26H27N7O4S2 and a molecular weight of 565.68 g/mol. Its IUPAC name is ethyl 4-[2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
PubChem CID3447658
Molecular FormulaC26H27N7O4S2
Molecular Weight565.68 g/mol
Exact Mass565.16
IUPAC Nameethyl 4-[2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2csc(CSc3nnc(-c4ccncc4)n3-c3ccccc3OC)n2)CC1
InChIInChI=1S/C26H27N7O4S2/c1-3-37-26(35)32-14-12-31(13-15-32)24(34)19-16-38-22(28-19)17-39-25-30-29-23(18-8-10-27-11-9-18)33(25)20-6-4-5-7-21(20)36-2/h4-11,16H,3,12-15,17H2,1-2H3
InChIKeyIFCIWSGJFGQFMU-UHFFFAOYSA-N
XLogP4.00
TPSA115.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.68
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl 4-[2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 3985341
ethyl 4-[2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 4517250
(2,6-dimethylmorpholin-4-yl)-[2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 3434179
N,N-diethyl-2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3552805
1-[2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide
CID 4647801
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 4316857
ethyl 1-[2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate
CID 3357517
[2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 1199878
2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(4-phenylbutan-2-yl)-1,3-thiazole-4-carboxamide
CID 3343337
1-[4-[2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]ethanone
CID 1200148
(4-methylpiperidin-1-yl)-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 4000624
[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5012834

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate (CID 3447658) is ethyl 4-[2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2csc(CSc3nnc(-c4ccncc4)n3-c3ccccc3OC)n2)CC1.
What is the InChIKey of ethyl 4-[2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is IFCIWSGJFGQFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O4S2/c1-3-37-26(35)32-14-12-31(13-15-32)24(34)19-16-38-22(28-19)17-39-25-30-29-23(18-8-10-27-11-9-18)33(25)20-6-4-5-7-21(20)36-2/h4-11,16H,3,12-15,17H2,1-2H3.
What are the key properties of ethyl 4-[2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 565.68 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 3447658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).