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

C19H27N7O4S — CID 66929492

IUPAC[5-amino-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone
SMILESCS(=O)(=O)N1CCC(Nc2nc(N)n(C(=O)c3ccc(N4CCOCC4)cc3)n2)CC1
InChIInChI=1S/C19H27N7O4S/c1-31(28,29)25-8-6-15(7-9-25)21-19-22-18(20)26(23-19)17(27)14-2-4-16(5-3-14)24-10-12-30-13-11-24/h2-5,15H,6-13H2,1H3,(H3,20,21,22,23)
InChIKeyYTEIVHWLZYUIMW-UHFFFAOYSA-N
MW449.54 g/mol
LogP0.22
Rot. Bonds5

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

[5-amino-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone (PubChem CID 66929492) has the molecular formula C19H27N7O4S and a molecular weight of 449.54 g/mol. Its IUPAC name is [5-amino-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone
PubChem CID66929492
Molecular FormulaC19H27N7O4S
Molecular Weight449.54 g/mol
Exact Mass449.18
IUPAC Name[5-amino-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone
SMILESCS(=O)(=O)N1CCC(Nc2nc(N)n(C(=O)c3ccc(N4CCOCC4)cc3)n2)CC1
InChIInChI=1S/C19H27N7O4S/c1-31(28,29)25-8-6-15(7-9-25)21-19-22-18(20)26(23-19)17(27)14-2-4-16(5-3-14)24-10-12-30-13-11-24/h2-5,15H,6-13H2,1H3,(H3,20,21,22,23)
InChIKeyYTEIVHWLZYUIMW-UHFFFAOYSA-N
XLogP0.22
TPSA135.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 66929379
[3-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 66929179
4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014823
[5-amino-3-[4-[2-(2,3-dihydro-1H-isoindol-1-yl)ethoxy]anilino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 66928956
4-amino-N-(1-methylsulfonylpiperidin-4-yl)benzamide;hydrochloride
CID 119699919
[4-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 74539655
1-methylsulfonyl-N-(4-morpholin-4-ylphenyl)azetidine-3-carboxamide
CID 90513233
6-methoxy-2-N-(1-methylsulfonylpiperidin-4-yl)pyridine-2,3-diamine
CID 115320463
N-hydroxy-4-(4-methylsulfonylpiperazin-1-yl)benzamide
CID 11231850
N-methyl-4-(4-methylsulfonylpiperazin-1-yl)benzamide
CID 59145502
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methylphenyl)methanone
CID 56680002
(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]methanone
CID 177374231

Frequently Asked Questions

What is the IUPAC name of [5-amino-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone?
The IUPAC name of [5-amino-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone (CID 66929492) is [5-amino-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone.
What is the SMILES notation for [5-amino-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone?
The canonical SMILES for [5-amino-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone is CS(=O)(=O)N1CCC(Nc2nc(N)n(C(=O)c3ccc(N4CCOCC4)cc3)n2)CC1.
What is the InChIKey of [5-amino-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone?
The InChIKey is YTEIVHWLZYUIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O4S/c1-31(28,29)25-8-6-15(7-9-25)21-19-22-18(20)26(23-19)17(27)14-2-4-16(5-3-14)24-10-12-30-13-11-24/h2-5,15H,6-13H2,1H3,(H3,20,21,22,23).
What are the key properties of [5-amino-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone?
[5-amino-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone has a molecular weight of 449.54 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-[(1-methylsulfonylpiperidin-4-yl)amino]-1,2,4-triazol-1-yl]-(4-morpholin-4-ylphenyl)methanone is sourced from PubChem (CID 66929492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).