2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide

C19H26N6O3S2 — CID 4840664

IUPAC2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(C2CC2)n1N
InChIInChI=1S/C19H26N6O3S2/c1-13-5-8-15(30(27,28)24-9-3-2-4-10-24)11-16(13)21-17(26)12-29-19-23-22-18(25(19)20)14-6-7-14/h5,8,11,14H,2-4,6-7,9-10,12,20H2,1H3,(H,21,26)
InChIKeyOJAWHSMYCNFLAY-UHFFFAOYSA-N
MW450.59 g/mol
LogP2.08
Rot. Bonds7

About 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide

2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 4840664) has the molecular formula C19H26N6O3S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID4840664
Molecular FormulaC19H26N6O3S2
Molecular Weight450.59 g/mol
Exact Mass450.15
IUPAC Name2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(C2CC2)n1N
InChIInChI=1S/C19H26N6O3S2/c1-13-5-8-15(30(27,28)24-9-3-2-4-10-24)11-16(13)21-17(26)12-29-19-23-22-18(25(19)20)14-6-7-14/h5,8,11,14H,2-4,6-7,9-10,12,20H2,1H3,(H,21,26)
InChIKeyOJAWHSMYCNFLAY-UHFFFAOYSA-N
XLogP2.08
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-{4-(2,4-Dimethyl-phenyl)-5-[4-(piperidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1431538
2-{4-Phenyl-5-[4-(piperidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1154699
2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 3636779
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 4870009
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 4881892
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)phenyl]propanamide
CID 16296178
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
CID 16319882
2-[[4-butyl-5-[1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 24982796
N-[4-(aminosulfonyl)phenyl]-2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)thio]acetamide
CID 2229104
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 4561207
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 16291822
N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 16291971

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide (CID 4840664) is 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSc1nnc(C2CC2)n1N.
What is the InChIKey of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is OJAWHSMYCNFLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3S2/c1-13-5-8-15(30(27,28)24-9-3-2-4-10-24)11-16(13)21-17(26)12-29-19-23-22-18(25(19)20)14-6-7-14/h5,8,11,14H,2-4,6-7,9-10,12,20H2,1H3,(H,21,26).
What are the key properties of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide?
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 450.59 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 4840664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).