N-[1-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]propane-1-sulfonamide

C20H29N5O2S2 — CID 60526396

IUPACN-[1-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CCN(Cn2nc(C3CC3)n(-c3ccccc3)c2=S)CC1
InChIInChI=1S/C20H29N5O2S2/c1-2-14-29(26,27)22-17-10-12-23(13-11-17)15-24-20(28)25(18-6-4-3-5-7-18)19(21-24)16-8-9-16/h3-7,16-17,22H,2,8-15H2,1H3
InChIKeyWBQAATZRRDCYFJ-UHFFFAOYSA-N
MW435.62 g/mol
LogP3.03
Rot. Bonds8

About N-[1-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]propane-1-sulfonamide

N-[1-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]propane-1-sulfonamide (PubChem CID 60526396) has the molecular formula C20H29N5O2S2 and a molecular weight of 435.62 g/mol. Its IUPAC name is N-[1-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]propane-1-sulfonamide
PubChem CID60526396
Molecular FormulaC20H29N5O2S2
Molecular Weight435.62 g/mol
Exact Mass435.18
IUPAC NameN-[1-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CCN(Cn2nc(C3CC3)n(-c3ccccc3)c2=S)CC1
InChIInChI=1S/C20H29N5O2S2/c1-2-14-29(26,27)22-17-10-12-23(13-11-17)15-24-20(28)25(18-6-4-3-5-7-18)19(21-24)16-8-9-16/h3-7,16-17,22H,2,8-15H2,1H3
InChIKeyWBQAATZRRDCYFJ-UHFFFAOYSA-N
XLogP3.03
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.62
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[1-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]propane-1-sulfonamide?
The IUPAC name of N-[1-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]propane-1-sulfonamide (CID 60526396) is N-[1-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[1-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]propane-1-sulfonamide?
The canonical SMILES for N-[1-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]propane-1-sulfonamide is CCCS(=O)(=O)NC1CCN(Cn2nc(C3CC3)n(-c3ccccc3)c2=S)CC1.
What is the InChIKey of N-[1-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]propane-1-sulfonamide?
The InChIKey is WBQAATZRRDCYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S2/c1-2-14-29(26,27)22-17-10-12-23(13-11-17)15-24-20(28)25(18-6-4-3-5-7-18)19(21-24)16-8-9-16/h3-7,16-17,22H,2,8-15H2,1H3.
What are the key properties of N-[1-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]propane-1-sulfonamide?
N-[1-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]propane-1-sulfonamide has a molecular weight of 435.62 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-cyclopropyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]propane-1-sulfonamide is sourced from PubChem (CID 60526396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).