1-(3,4-dimethylphenyl)sulfonyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclopentane-1-carboxamide

C22H26N4O3S — CID 39643764

IUPAC1-(3,4-dimethylphenyl)sulfonyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclopentane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)C2(C(=O)NCCc3nnc4ccccn34)CCCC2)cc1C
InChIInChI=1S/C22H26N4O3S/c1-16-8-9-18(15-17(16)2)30(28,29)22(11-4-5-12-22)21(27)23-13-10-20-25-24-19-7-3-6-14-26(19)20/h3,6-9,14-15H,4-5,10-13H2,1-2H3,(H,23,27)
InChIKeyVRMTXMQRXFQTPE-UHFFFAOYSA-N
MW426.54 g/mol
LogP2.79
Rot. Bonds6

About 1-(3,4-dimethylphenyl)sulfonyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclopentane-1-carboxamide

1-(3,4-dimethylphenyl)sulfonyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclopentane-1-carboxamide (PubChem CID 39643764) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclopentane-1-carboxamide
PubChem CID39643764
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclopentane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)C2(C(=O)NCCc3nnc4ccccn34)CCCC2)cc1C
InChIInChI=1S/C22H26N4O3S/c1-16-8-9-18(15-17(16)2)30(28,29)22(11-4-5-12-22)21(27)23-13-10-20-25-24-19-7-3-6-14-26(19)20/h3,6-9,14-15H,4-5,10-13H2,1-2H3,(H,23,27)
InChIKeyVRMTXMQRXFQTPE-UHFFFAOYSA-N
XLogP2.79
TPSA93.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(aminomethyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclopentane-1-carboxamide
CID 81494211
2-methyl-5-[(2-methylphenyl)sulfamoyl]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 42279085
1-(3-fluorophenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclopentane-1-carboxamide
CID 78810305
5-(cyclopropylsulfamoyl)-2-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 24654863
2,5-dimethyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 24535728
4-(4-methylphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]oxane-4-carboxamide
CID 91947473
2-[1-(pyrrol-1-ylmethyl)cyclohexyl]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 125432201
1-(3,4-dimethylphenyl)-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)urea
CID 51290333
5-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]furan-2-carboxamide
CID 23474329
2-(4-methylsulfonylphenyl)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 91769600
3-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 24629916
1-[[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570546

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclopentane-1-carboxamide?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclopentane-1-carboxamide (CID 39643764) is 1-(3,4-dimethylphenyl)sulfonyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclopentane-1-carboxamide is Cc1ccc(S(=O)(=O)C2(C(=O)NCCc3nnc4ccccn34)CCCC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclopentane-1-carboxamide?
The InChIKey is VRMTXMQRXFQTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-16-8-9-18(15-17(16)2)30(28,29)22(11-4-5-12-22)21(27)23-13-10-20-25-24-19-7-3-6-14-26(19)20/h3,6-9,14-15H,4-5,10-13H2,1-2H3,(H,23,27).
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclopentane-1-carboxamide?
1-(3,4-dimethylphenyl)sulfonyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclopentane-1-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 39643764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).