1-benzylsulfonyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide

C18H25N5O3S2 — CID 56576337

IUPAC1-benzylsulfonyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide
SMILESCCn1c(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)n[nH]c1=S
InChIInChI=1S/C18H25N5O3S2/c1-2-23-16(20-21-18(23)27)12-19-17(24)15-8-10-22(11-9-15)28(25,26)13-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3,(H,19,24)(H,21,27)
InChIKeyXTNNSIFWDDUJPI-UHFFFAOYSA-N
MW423.56 g/mol
LogP1.82
Rot. Bonds7

About 1-benzylsulfonyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide

1-benzylsulfonyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide (PubChem CID 56576337) has the molecular formula C18H25N5O3S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-benzylsulfonyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-benzylsulfonyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide
PubChem CID56576337
Molecular FormulaC18H25N5O3S2
Molecular Weight423.56 g/mol
Exact Mass423.14
IUPAC Name1-benzylsulfonyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide
SMILESCCn1c(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)n[nH]c1=S
InChIInChI=1S/C18H25N5O3S2/c1-2-23-16(20-21-18(23)27)12-19-17(24)15-8-10-22(11-9-15)28(25,26)13-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3,(H,19,24)(H,21,27)
InChIKeyXTNNSIFWDDUJPI-UHFFFAOYSA-N
XLogP1.82
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-benzylsulfonyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide (CID 56576337) is 1-benzylsulfonyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-benzylsulfonyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-benzylsulfonyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide is CCn1c(CNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)n[nH]c1=S.
What is the InChIKey of 1-benzylsulfonyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide?
The InChIKey is XTNNSIFWDDUJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S2/c1-2-23-16(20-21-18(23)27)12-19-17(24)15-8-10-22(11-9-15)28(25,26)13-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3,(H,19,24)(H,21,27).
What are the key properties of 1-benzylsulfonyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide?
1-benzylsulfonyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide has a molecular weight of 423.56 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 56576337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).