[5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone

C18H20N6O3S2 — CID 10159928

IUPAC[5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESNc1nc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nn1C(=O)c1cccs1
InChIInChI=1S/C18H20N6O3S2/c19-17-21-18(22-24(17)16(25)15-5-4-12-28-15)20-13-6-8-14(9-7-13)29(26,27)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11H2,(H3,19,20,21,22)
InChIKeyOJCLRXCLFBMYRQ-UHFFFAOYSA-N
MW432.53 g/mol
LogP2.53
Rot. Bonds5

About [5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone

[5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (PubChem CID 10159928) has the molecular formula C18H20N6O3S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is [5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
PubChem CID10159928
Molecular FormulaC18H20N6O3S2
Molecular Weight432.53 g/mol
Exact Mass432.10
IUPAC Name[5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
SMILESNc1nc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nn1C(=O)c1cccs1
InChIInChI=1S/C18H20N6O3S2/c19-17-21-18(22-24(17)16(25)15-5-4-12-28-15)20-13-6-8-14(9-7-13)29(26,27)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11H2,(H3,19,20,21,22)
InChIKeyOJCLRXCLFBMYRQ-UHFFFAOYSA-N
XLogP2.53
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

3-Methylthienyl-carbonyl-JNJ-7706621
CID 5330804
4-[[5-Amino-1-(2-thienylcarbonyl)-1h-1,2,4-triazol-3-yl]amino]-benzenesulfonamide
CID 5330803
4-(5-amino-1-(2,4-dimethylthiophene-5-carbonyl)-1H-1,2,4-triazol-3-ylamino)benzenesulfonamide
CID 5330805
4-[[5-Amino-1-[(3-fluoro-2-thienyl)carbonyl]-1h-1,2,4-triazol-3-yl]amino]-benzenesulfonamide
CID 5330806
N-(5-amino-1-phenyl-1,2,4-triazol-3-yl)-2-thiophenecarboxamide
CID 665780
N-(4-piperidin-1-ylsulfonylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 16294384
4-((5-amino-1-(3-methylthiophene-2-carbonyl)-1H-1,2,4-triazol-3-yl)amino)-N-(2-(prop-2-yn-1-yloxy)ethyl)benzenesulfonamide
CID 155294155
N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide
CID 56148052
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide
CID 56153389
N-[2-fluoro-5-(5-methyltetrazol-1-yl)phenyl]-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 56452411
N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-3-thiomorpholin-4-ylsulfonylthiophene-2-carboxamide
CID 56467662
N-[4-fluoro-3-(5-methyltetrazol-1-yl)phenyl]-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 56467823

Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone (CID 10159928) is [5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is Nc1nc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)nn1C(=O)c1cccs1.
What is the InChIKey of [5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
The InChIKey is OJCLRXCLFBMYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S2/c19-17-21-18(22-24(17)16(25)15-5-4-12-28-15)20-13-6-8-14(9-7-13)29(26,27)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11H2,(H3,19,20,21,22).
What are the key properties of [5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone?
[5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone has a molecular weight of 432.53 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(4-piperidin-1-ylsulfonylanilino)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 10159928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).