1-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]-N-phenylpiperidin-1-ium-4-carboxamide

C16H21N4OS2+ — CID 9325949

IUPAC1-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]-N-phenylpiperidin-1-ium-4-carboxamide
SMILESCc1nn(C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)c(=S)s1
InChIInChI=1S/C16H20N4OS2/c1-12-18-20(16(22)23-12)11-19-9-7-13(8-10-19)15(21)17-14-5-3-2-4-6-14/h2-6,13H,7-11H2,1H3,(H,17,21)/p+1
InChIKeyRDYSCBUPDDECCY-UHFFFAOYSA-O
MW349.50 g/mol
LogP1.87
Rot. Bonds4

About 1-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]-N-phenylpiperidin-1-ium-4-carboxamide

1-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]-N-phenylpiperidin-1-ium-4-carboxamide (PubChem CID 9325949) has the molecular formula C16H21N4OS2+ and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]-N-phenylpiperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]-N-phenylpiperidin-1-ium-4-carboxamide
PubChem CID9325949
Molecular FormulaC16H21N4OS2+
Molecular Weight349.50 g/mol
Exact Mass349.12
IUPAC Name1-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]-N-phenylpiperidin-1-ium-4-carboxamide
SMILESCc1nn(C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)c(=S)s1
InChIInChI=1S/C16H20N4OS2/c1-12-18-20(16(22)23-12)11-19-9-7-13(8-10-19)15(21)17-14-5-3-2-4-6-14/h2-6,13H,7-11H2,1H3,(H,17,21)/p+1
InChIKeyRDYSCBUPDDECCY-UHFFFAOYSA-O
XLogP1.87
TPSA51.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(3-amino-3-oxopropyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9326144
1-[[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9325781
1-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134732
methyl 4-[[2-[4-(phenylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9134299
N-[1-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperidin-4-yl]benzamide
CID 17461272
4-N-(2,6-dimethylphenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150290
1-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-4-carboxamide
CID 9325954
4-N-(5-methyl-1,2-oxazol-3-yl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150357
1-[[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]methyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9325765
4-N-(4-acetylphenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150327
3-methyl-N-phenylcyclobutane-1-carboxamide
CID 121011883
4-(4-acetylpiperazine-1-carbonyl)-N-phenylcyclohexane-1-carboxamide
CID 109147706

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]-N-phenylpiperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]-N-phenylpiperidin-1-ium-4-carboxamide (CID 9325949) is 1-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]-N-phenylpiperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]-N-phenylpiperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]-N-phenylpiperidin-1-ium-4-carboxamide is Cc1nn(C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)c(=S)s1.
What is the InChIKey of 1-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]-N-phenylpiperidin-1-ium-4-carboxamide?
The InChIKey is RDYSCBUPDDECCY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20N4OS2/c1-12-18-20(16(22)23-12)11-19-9-7-13(8-10-19)15(21)17-14-5-3-2-4-6-14/h2-6,13H,7-11H2,1H3,(H,17,21)/p+1.
What are the key properties of 1-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]-N-phenylpiperidin-1-ium-4-carboxamide?
1-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]-N-phenylpiperidin-1-ium-4-carboxamide has a molecular weight of 349.50 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]-N-phenylpiperidin-1-ium-4-carboxamide is sourced from PubChem (CID 9325949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).