[3-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone

C17H25N7O3S — CID 66929179

IUPAC[3-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)n2nc(N)nc2NC2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C17H25N7O3S/c1-22(2)14-6-4-12(5-7-14)15(25)24-17(20-16(18)21-24)19-13-8-10-23(11-9-13)28(3,26)27/h4-7,13H,8-11H2,1-3H3,(H3,18,19,20,21)
InChIKeyNWULXEKYVWCQSF-UHFFFAOYSA-N
MW407.50 g/mol
LogP0.45
Rot. Bonds5

About [3-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone

[3-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone (PubChem CID 66929179) has the molecular formula C17H25N7O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is [3-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone.

Molecular Properties

Compound Name[3-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone
PubChem CID66929179
Molecular FormulaC17H25N7O3S
Molecular Weight407.50 g/mol
Exact Mass407.17
IUPAC Name[3-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone
SMILESCN(C)c1ccc(C(=O)n2nc(N)nc2NC2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C17H25N7O3S/c1-22(2)14-6-4-12(5-7-14)15(25)24-17(20-16(18)21-24)19-13-8-10-23(11-9-13)28(3,26)27/h4-7,13H,8-11H2,1-3H3,(H3,18,19,20,21)
InChIKeyNWULXEKYVWCQSF-UHFFFAOYSA-N
XLogP0.45
TPSA126.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [3-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone with MolForge

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Related Compounds

[5-amino-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 66929492
4-amino-N-(1-methylsulfonylpiperidin-4-yl)benzamide;hydrochloride
CID 119699919
(5-amino-3-pyridin-4-yl-1,2,4-triazol-1-yl)-[4-(dimethylamino)phenyl]methanone
CID 71463332
5-fluoro-4-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 156533351
(4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 119702202
4-methoxy-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 39999639
6-methoxy-2-N-(1-methylsulfonylpiperidin-4-yl)pyridine-2,3-diamine
CID 115320463
N-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-2,3-dimethylquinoxaline-6-carboxamide
CID 108554445
N-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 38814852
2-methyl-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,4-diamine
CID 43628754
[4-[ethyl(propan-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51128361
4-(dimethylamino)-N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 108562803

Frequently Asked Questions

What is the IUPAC name of [3-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone?
The IUPAC name of [3-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone (CID 66929179) is [3-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone.
What is the SMILES notation for [3-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone?
The canonical SMILES for [3-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone is CN(C)c1ccc(C(=O)n2nc(N)nc2NC2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of [3-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone?
The InChIKey is NWULXEKYVWCQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O3S/c1-22(2)14-6-4-12(5-7-14)15(25)24-17(20-16(18)21-24)19-13-8-10-23(11-9-13)28(3,26)27/h4-7,13H,8-11H2,1-3H3,(H3,18,19,20,21).
What are the key properties of [3-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone?
[3-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone has a molecular weight of 407.50 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone is sourced from PubChem (CID 66929179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).