1-[[3-(3-amino-3-oxopropyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidin-1-ium-4-carboxamide

C20H29N6O2S+ — CID 9326144

IUPAC1-[[3-(3-amino-3-oxopropyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidin-1-ium-4-carboxamide
SMILESCCn1c(CCC(N)=O)nn(C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)c1=S
InChIInChI=1S/C20H28N6O2S/c1-2-25-18(9-8-17(21)27)23-26(20(25)29)14-24-12-10-15(11-13-24)19(28)22-16-6-4-3-5-7-16/h3-7,15H,2,8-14H2,1H3,(H2,21,27)(H,22,28)/p+1
InChIKeyYFZFJHWJNBEQFL-UHFFFAOYSA-O
MW417.56 g/mol
LogP0.74
Rot. Bonds8

About 1-[[3-(3-amino-3-oxopropyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidin-1-ium-4-carboxamide

1-[[3-(3-amino-3-oxopropyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidin-1-ium-4-carboxamide (PubChem CID 9326144) has the molecular formula C20H29N6O2S+ and a molecular weight of 417.56 g/mol. Its IUPAC name is 1-[[3-(3-amino-3-oxopropyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[[3-(3-amino-3-oxopropyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidin-1-ium-4-carboxamide
PubChem CID9326144
Molecular FormulaC20H29N6O2S+
Molecular Weight417.56 g/mol
Exact Mass417.21
IUPAC Name1-[[3-(3-amino-3-oxopropyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidin-1-ium-4-carboxamide
SMILESCCn1c(CCC(N)=O)nn(C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)c1=S
InChIInChI=1S/C20H28N6O2S/c1-2-25-18(9-8-17(21)27)23-26(20(25)29)14-24-12-10-15(11-13-24)19(28)22-16-6-4-3-5-7-16/h3-7,15H,2,8-14H2,1H3,(H2,21,27)(H,22,28)/p+1
InChIKeyYFZFJHWJNBEQFL-UHFFFAOYSA-O
XLogP0.74
TPSA99.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9325949
3-[1-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9183945
3-[4-methyl-1-(morpholin-4-ium-4-ylmethyl)-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9193325
1-(2-amino-2-oxoethyl)-N-phenylpiperidine-4-carboxamide
CID 9134210
1-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134732
N-cyclopropyl-2-[4-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9282100
1-[[4-methyl-5-sulfanylidene-3-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidine-4-carboxamide
CID 9325954
N-[4-[2-(1-ethylbenzimidazol-2-yl)ethyl]phenyl]cyclopropanecarboxamide
CID 50765566
1-[[(4S)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9325781
1-pentanoyl-N-phenylpiperidine-4-carboxamide
CID 17491790
methyl 4-[[2-[4-(phenylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9134299
(3R)-1-[(1-ethylbenzimidazol-2-yl)methyl]-N-phenylpiperidine-3-carboxamide
CID 124831148

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-amino-3-oxopropyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidin-1-ium-4-carboxamide?
The IUPAC name of 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) is 1-[[3-(3-amino-3-oxopropyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[[3-(3-amino-3-oxopropyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[[3-(3-amino-3-oxopropyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidin-1-ium-4-carboxamide is CCn1c(CCC(N)=O)nn(C[NH+]2CCC(C(=O)Nc3ccccc3)CC2)c1=S.
What is the InChIKey of 1-[[3-(3-amino-3-oxopropyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidin-1-ium-4-carboxamide?
The InChIKey is YFZFJHWJNBEQFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H28N6O2S/c1-2-25-18(9-8-17(21)27)23-26(20(25)29)14-24-12-10-15(11-13-24)19(28)22-16-6-4-3-5-7-16/h3-7,15H,2,8-14H2,1H3,(H2,21,27)(H,22,28)/p+1.
What are the key properties of 1-[[3-(3-amino-3-oxopropyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidin-1-ium-4-carboxamide?
1-[[3-(3-amino-3-oxopropyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidin-1-ium-4-carboxamide has a molecular weight of 417.56 g/mol, XLogP of 0.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-amino-3-oxopropyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-N-phenylpiperidin-1-ium-4-carboxamide is sourced from PubChem (CID 9326144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).