N-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide

C23H27N7O2S — CID 55861352

IUPACN-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
SMILESCOc1ccc2c(C)cc3nn(CN4CCC(NC(=O)c5cnn(C)c5)CC4)c(=S)n3c2c1
InChIInChI=1S/C23H27N7O2S/c1-15-10-21-26-29(23(33)30(21)20-11-18(32-3)4-5-19(15)20)14-28-8-6-17(7-9-28)25-22(31)16-12-24-27(2)13-16/h4-5,10-13,17H,6-9,14H2,1-3H3,(H,25,31)
InChIKeyXMNWPRTVCKRAHP-UHFFFAOYSA-N
MW465.58 g/mol
LogP2.92
Rot. Bonds5

About N-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide

N-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide (PubChem CID 55861352) has the molecular formula C23H27N7O2S and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
PubChem CID55861352
Molecular FormulaC23H27N7O2S
Molecular Weight465.58 g/mol
Exact Mass465.19
IUPAC NameN-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
SMILESCOc1ccc2c(C)cc3nn(CN4CCC(NC(=O)c5cnn(C)c5)CC4)c(=S)n3c2c1
InChIInChI=1S/C23H27N7O2S/c1-15-10-21-26-29(23(33)30(21)20-11-18(32-3)4-5-19(15)20)14-28-8-6-17(7-9-28)25-22(31)16-12-24-27(2)13-16/h4-5,10-13,17H,6-9,14H2,1-3H3,(H,25,31)
InChIKeyXMNWPRTVCKRAHP-UHFFFAOYSA-N
XLogP2.92
TPSA81.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide with MolForge

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Related Compounds

1-methyl-N-[1-[[5-(4-methylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 55861098
2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline-1-thione
CID 55860170
1-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 47170090
tert-butyl N-[1-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]carbamate
CID 55860335
N-cyclopropyl-2-[4-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]acetamide
CID 9282118
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 47043589
N-[1-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidin-4-yl]benzamide
CID 17479548
3-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]benzamide
CID 71784695
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 18146068
N-[1-[[4-(4-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide
CID 26000617
1-methyl-N-[1-(2-naphthalen-1-yloxyethyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 47079917
N-(4-bromocyclohexyl)-1-methylpyrazole-4-carboxamide
CID 114309173

Frequently Asked Questions

What is the IUPAC name of N-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide (CID 55861352) is N-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide is COc1ccc2c(C)cc3nn(CN4CCC(NC(=O)c5cnn(C)c5)CC4)c(=S)n3c2c1.
What is the InChIKey of N-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide?
The InChIKey is XMNWPRTVCKRAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2S/c1-15-10-21-26-29(23(33)30(21)20-11-18(32-3)4-5-19(15)20)14-28-8-6-17(7-9-28)25-22(31)16-12-24-27(2)13-16/h4-5,10-13,17H,6-9,14H2,1-3H3,(H,25,31).
What are the key properties of N-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide?
N-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide has a molecular weight of 465.58 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(8-methoxy-5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 55861352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).