N-benzyl-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide

C34H30N6O2S2 — CID 3957022

IUPACN-benzyl-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccccc1-n1c(SCc2nc(C(=O)N(CCc3ccccc3)Cc3ccccc3)cs2)nnc1-c1cccnc1
InChIInChI=1S/C34H30N6O2S2/c1-42-30-17-9-8-16-29(30)40-32(27-15-10-19-35-21-27)37-38-34(40)44-24-31-36-28(23-43-31)33(41)39(22-26-13-6-3-7-14-26)20-18-25-11-4-2-5-12-25/h2-17,19,21,23H,18,20,22,24H2,1H3
InChIKeyUQAYFTLMUNUWGN-UHFFFAOYSA-N
MW618.79 g/mol
LogP6.97
Rot. Bonds12

About N-benzyl-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide

N-benzyl-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 3957022) has the molecular formula C34H30N6O2S2 and a molecular weight of 618.79 g/mol. Its IUPAC name is N-benzyl-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
PubChem CID3957022
Molecular FormulaC34H30N6O2S2
Molecular Weight618.79 g/mol
Exact Mass618.19
IUPAC NameN-benzyl-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccccc1-n1c(SCc2nc(C(=O)N(CCc3ccccc3)Cc3ccccc3)cs2)nnc1-c1cccnc1
InChIInChI=1S/C34H30N6O2S2/c1-42-30-17-9-8-16-29(30)40-32(27-15-10-19-35-21-27)37-38-34(40)44-24-31-36-28(23-43-31)33(41)39(22-26-13-6-3-7-14-26)20-18-25-11-4-2-5-12-25/h2-17,19,21,23H,18,20,22,24H2,1H3
InChIKeyUQAYFTLMUNUWGN-UHFFFAOYSA-N
XLogP6.97
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.79
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N-benzyl-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 5040305
N-benzyl-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3970750
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,N-diethyl-2-[[4-(2-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3552805
N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 1199894
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
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
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 1200216
[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
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
N-benzyl-N-[2-(dimethylamino)ethyl]-2-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3919106
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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-benzyl-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide (CID 3957022) is N-benzyl-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-benzyl-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-benzyl-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide is COc1ccccc1-n1c(SCc2nc(C(=O)N(CCc3ccccc3)Cc3ccccc3)cs2)nnc1-c1cccnc1.
What is the InChIKey of N-benzyl-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is UQAYFTLMUNUWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N6O2S2/c1-42-30-17-9-8-16-29(30)40-32(27-15-10-19-35-21-27)37-38-34(40)44-24-31-36-28(23-43-31)33(41)39(22-26-13-6-3-7-14-26)20-18-25-11-4-2-5-12-25/h2-17,19,21,23H,18,20,22,24H2,1H3.
What are the key properties of N-benzyl-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide?
N-benzyl-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 618.79 g/mol, XLogP of 6.97, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-(2-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3957022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).