N-butyl-N-methyl-1-[[5-sulfanylidene-4-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]piperidine-4-carboxamide

C18H28N6OS2 — CID 78905458

IUPACN-butyl-N-methyl-1-[[5-sulfanylidene-4-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]piperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(Cn2nnn(Cc3cccs3)c2=S)CC1
InChIInChI=1S/C18H28N6OS2/c1-3-4-9-21(2)17(25)15-7-10-22(11-8-15)14-24-18(26)23(19-20-24)13-16-6-5-12-27-16/h5-6,12,15H,3-4,7-11,13-14H2,1-2H3
InChIKeyRZHAHVWOBMBEIC-UHFFFAOYSA-N
MW408.60 g/mol
LogP2.85
Rot. Bonds8

About N-butyl-N-methyl-1-[[5-sulfanylidene-4-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]piperidine-4-carboxamide

N-butyl-N-methyl-1-[[5-sulfanylidene-4-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]piperidine-4-carboxamide (PubChem CID 78905458) has the molecular formula C18H28N6OS2 and a molecular weight of 408.60 g/mol. Its IUPAC name is N-butyl-N-methyl-1-[[5-sulfanylidene-4-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-N-methyl-1-[[5-sulfanylidene-4-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]piperidine-4-carboxamide
PubChem CID78905458
Molecular FormulaC18H28N6OS2
Molecular Weight408.60 g/mol
Exact Mass408.18
IUPAC NameN-butyl-N-methyl-1-[[5-sulfanylidene-4-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]piperidine-4-carboxamide
SMILESCCCCN(C)C(=O)C1CCN(Cn2nnn(Cc3cccs3)c2=S)CC1
InChIInChI=1S/C18H28N6OS2/c1-3-4-9-21(2)17(25)15-7-10-22(11-8-15)14-24-18(26)23(19-20-24)13-16-6-5-12-27-16/h5-6,12,15H,3-4,7-11,13-14H2,1-2H3
InChIKeyRZHAHVWOBMBEIC-UHFFFAOYSA-N
XLogP2.85
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.60
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 N-butyl-N-methyl-1-[[5-sulfanylidene-4-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-butyl-N-methyl-1-[[5-sulfanylidene-4-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]piperidine-4-carboxamide (CID 78905458) is N-butyl-N-methyl-1-[[5-sulfanylidene-4-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-butyl-N-methyl-1-[[5-sulfanylidene-4-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-butyl-N-methyl-1-[[5-sulfanylidene-4-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]piperidine-4-carboxamide is CCCCN(C)C(=O)C1CCN(Cn2nnn(Cc3cccs3)c2=S)CC1.
What is the InChIKey of N-butyl-N-methyl-1-[[5-sulfanylidene-4-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]piperidine-4-carboxamide?
The InChIKey is RZHAHVWOBMBEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6OS2/c1-3-4-9-21(2)17(25)15-7-10-22(11-8-15)14-24-18(26)23(19-20-24)13-16-6-5-12-27-16/h5-6,12,15H,3-4,7-11,13-14H2,1-2H3.
What are the key properties of N-butyl-N-methyl-1-[[5-sulfanylidene-4-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]piperidine-4-carboxamide?
N-butyl-N-methyl-1-[[5-sulfanylidene-4-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]piperidine-4-carboxamide has a molecular weight of 408.60 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-1-[[5-sulfanylidene-4-(thiophen-2-ylmethyl)tetrazol-1-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 78905458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).