N-[2-(dimethylamino)ethyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide

C22H23N7OS2 — CID 3910035

IUPACN-[2-(dimethylamino)ethyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
SMILESCN(C)CCNC(=O)c1csc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)n1
InChIInChI=1S/C22H23N7OS2/c1-28(2)13-12-24-21(30)18-14-31-19(25-18)15-32-22-27-26-20(16-8-10-23-11-9-16)29(22)17-6-4-3-5-7-17/h3-11,14H,12-13,15H2,1-2H3,(H,24,30)
InChIKeyVOZPMHMKVKZRQI-UHFFFAOYSA-N
MW465.61 g/mol
LogP3.37
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide

N-[2-(dimethylamino)ethyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide (PubChem CID 3910035) has the molecular formula C22H23N7OS2 and a molecular weight of 465.61 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
PubChem CID3910035
Molecular FormulaC22H23N7OS2
Molecular Weight465.61 g/mol
Exact Mass465.14
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
SMILESCN(C)CCNC(=O)c1csc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)n1
InChIInChI=1S/C22H23N7OS2/c1-28(2)13-12-24-21(30)18-14-31-19(25-18)15-32-22-27-26-20(16-8-10-23-11-9-16)29(22)17-6-4-3-5-7-17/h3-11,14H,12-13,15H2,1-2H3,(H,24,30)
InChIKeyVOZPMHMKVKZRQI-UHFFFAOYSA-N
XLogP3.37
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.61
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-propyl-1,3-thiazole-4-carboxamide
CID 3536440
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 1200451
N-(3-methylbutan-2-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 5040117
N-(1-phenylethyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3967894
N-[2-(dimethylamino)ethyl]-2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 3455606
(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-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 5000986
2-[[4-(2-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methoxyethyl)-1,3-thiazole-4-carboxamide
CID 4551951
2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 5192942
2-[[4-(3-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-piperidin-1-ylethyl)-1,3-thiazole-4-carboxamide
CID 42771930
1-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide
CID 42769736
N-cyclohexyl-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
CID 1200444

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide (CID 3910035) is N-[2-(dimethylamino)ethyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide is CN(C)CCNC(=O)c1csc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)n1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is VOZPMHMKVKZRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7OS2/c1-28(2)13-12-24-21(30)18-14-31-19(25-18)15-32-22-27-26-20(16-8-10-23-11-9-16)29(22)17-6-4-3-5-7-17/h3-11,14H,12-13,15H2,1-2H3,(H,24,30).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide?
N-[2-(dimethylamino)ethyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 465.61 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3910035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).