1-methyl-N-[1-[[5-(4-methylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperidin-4-yl]pyrazole-4-carboxamide

C20H25N7OS2 — CID 55861098

IUPAC1-methyl-N-[1-[[5-(4-methylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperidin-4-yl]pyrazole-4-carboxamide
SMILESCc1ccc(Nc2nn(CN3CCC(NC(=O)c4cnn(C)c4)CC3)c(=S)s2)cc1
InChIInChI=1S/C20H25N7OS2/c1-14-3-5-16(6-4-14)23-19-24-27(20(29)30-19)13-26-9-7-17(8-10-26)22-18(28)15-11-21-25(2)12-15/h3-6,11-12,17H,7-10,13H2,1-2H3,(H,22,28)(H,23,24)
InChIKeyAYGJCFOEERXCLS-UHFFFAOYSA-N
MW443.60 g/mol
LogP3.31
Rot. Bonds6

About 1-methyl-N-[1-[[5-(4-methylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperidin-4-yl]pyrazole-4-carboxamide

1-methyl-N-[1-[[5-(4-methylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 55861098) has the molecular formula C20H25N7OS2 and a molecular weight of 443.60 g/mol. Its IUPAC name is 1-methyl-N-[1-[[5-(4-methylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[1-[[5-(4-methylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID55861098
Molecular FormulaC20H25N7OS2
Molecular Weight443.60 g/mol
Exact Mass443.16
IUPAC Name1-methyl-N-[1-[[5-(4-methylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperidin-4-yl]pyrazole-4-carboxamide
SMILESCc1ccc(Nc2nn(CN3CCC(NC(=O)c4cnn(C)c4)CC3)c(=S)s2)cc1
InChIInChI=1S/C20H25N7OS2/c1-14-3-5-16(6-4-14)23-19-24-27(20(29)30-19)13-26-9-7-17(8-10-26)22-18(28)15-11-21-25(2)12-15/h3-6,11-12,17H,7-10,13H2,1-2H3,(H,22,28)(H,23,24)
InChIKeyAYGJCFOEERXCLS-UHFFFAOYSA-N
XLogP3.31
TPSA80.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperidin-4-yl]benzamide
CID 17461272
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 18146068
1-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]pyrazole-4-carboxamide
CID 47170090
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
N-[1-[2-[[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 55842278
N-[1-[[4-(4-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide
CID 26000617
N-(4-bromocyclohexyl)-1-methylpyrazole-4-carboxamide
CID 114309173
1-methyl-N-(4-methylcyclohexyl)pyrazole-4-carboxamide
CID 4712824
ethyl 4-[[2-(4-methylanilino)pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 109261809
1-methyl-N-[1-(2-naphthalen-1-yloxyethyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 47079917
N-[1-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 47043575
N-[1-(2-benzhydrylsulfanylacetyl)piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 47043552

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[1-[[5-(4-methylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-N-[1-[[5-(4-methylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperidin-4-yl]pyrazole-4-carboxamide (CID 55861098) is 1-methyl-N-[1-[[5-(4-methylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-[1-[[5-(4-methylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-[1-[[5-(4-methylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperidin-4-yl]pyrazole-4-carboxamide is Cc1ccc(Nc2nn(CN3CCC(NC(=O)c4cnn(C)c4)CC3)c(=S)s2)cc1.
What is the InChIKey of 1-methyl-N-[1-[[5-(4-methylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is AYGJCFOEERXCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7OS2/c1-14-3-5-16(6-4-14)23-19-24-27(20(29)30-19)13-26-9-7-17(8-10-26)22-18(28)15-11-21-25(2)12-15/h3-6,11-12,17H,7-10,13H2,1-2H3,(H,22,28)(H,23,24).
What are the key properties of 1-methyl-N-[1-[[5-(4-methylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperidin-4-yl]pyrazole-4-carboxamide?
1-methyl-N-[1-[[5-(4-methylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 443.60 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[1-[[5-(4-methylanilino)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 55861098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).