N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide

C27H22N6O3S2 — CID 4520117

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccccc1-n1c(SCc2nc(C(=O)NCc3ccc4c(c3)OCO4)cs2)nnc1-c1cccnc1
InChIInChI=1S/C27H22N6O3S2/c1-17-5-2-3-7-21(17)33-25(19-6-4-10-28-13-19)31-32-27(33)38-15-24-30-20(14-37-24)26(34)29-12-18-8-9-22-23(11-18)36-16-35-22/h2-11,13-14H,12,15-16H2,1H3,(H,29,34)
InChIKeyMVUCOGBRLAMSEJ-UHFFFAOYSA-N
MW542.65 g/mol
LogP5.05
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide (PubChem CID 4520117) has the molecular formula C27H22N6O3S2 and a molecular weight of 542.65 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
PubChem CID4520117
Molecular FormulaC27H22N6O3S2
Molecular Weight542.65 g/mol
Exact Mass542.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
SMILESCc1ccccc1-n1c(SCc2nc(C(=O)NCc3ccc4c(c3)OCO4)cs2)nnc1-c1cccnc1
InChIInChI=1S/C27H22N6O3S2/c1-17-5-2-3-7-21(17)33-25(19-6-4-10-28-13-19)31-32-27(33)38-15-24-30-20(14-37-24)26(34)29-12-18-8-9-22-23(11-18)36-16-35-22/h2-11,13-14H,12,15-16H2,1H3,(H,29,34)
InChIKeyMVUCOGBRLAMSEJ-UHFFFAOYSA-N
XLogP5.05
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 4267590
2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 3684846
[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
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 83275530
2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 5000986
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 4666674
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16526592
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 5037703
2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 5040305
(4-benzylpiperidin-1-yl)-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 5132297
2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 46056159
N-cyclohexyl-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 1200153

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide (CID 4520117) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide is Cc1ccccc1-n1c(SCc2nc(C(=O)NCc3ccc4c(c3)OCO4)cs2)nnc1-c1cccnc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is MVUCOGBRLAMSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O3S2/c1-17-5-2-3-7-21(17)33-25(19-6-4-10-28-13-19)31-32-27(33)38-15-24-30-20(14-37-24)26(34)29-12-18-8-9-22-23(11-18)36-16-35-22/h2-11,13-14H,12,15-16H2,1H3,(H,29,34).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 542.65 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4520117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).