N,N-dimethyl-1-[[3-[(5-pyridin-4-yl-2,3-dihydro-1-benzofuran-4-yl)amino]-1H-1,2,4-triazol-5-yl]sulfonyl]piperidin-4-amine

C22H27N7O3S — CID 148649667

IUPACN,N-dimethyl-1-[[3-[(5-pyridin-4-yl-2,3-dihydro-1-benzofuran-4-yl)amino]-1H-1,2,4-triazol-5-yl]sulfonyl]piperidin-4-amine
SMILESCN(C)C1CCN(S(=O)(=O)c2nc(Nc3c(-c4ccncc4)ccc4c3CCO4)n[nH]2)CC1
InChIInChI=1S/C22H27N7O3S/c1-28(2)16-7-12-29(13-8-16)33(30,31)22-25-21(26-27-22)24-20-17(15-5-10-23-11-6-15)3-4-19-18(20)9-14-32-19/h3-6,10-11,16H,7-9,12-14H2,1-2H3,(H2,24,25,26,27)
InChIKeyNLRFQXSSYHKRFA-UHFFFAOYSA-N
MW469.57 g/mol
LogP2.26
Rot. Bonds6

About N,N-dimethyl-1-[[3-[(5-pyridin-4-yl-2,3-dihydro-1-benzofuran-4-yl)amino]-1H-1,2,4-triazol-5-yl]sulfonyl]piperidin-4-amine

N,N-dimethyl-1-[[3-[(5-pyridin-4-yl-2,3-dihydro-1-benzofuran-4-yl)amino]-1H-1,2,4-triazol-5-yl]sulfonyl]piperidin-4-amine (PubChem CID 148649667) has the molecular formula C22H27N7O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is N,N-dimethyl-1-[[3-[(5-pyridin-4-yl-2,3-dihydro-1-benzofuran-4-yl)amino]-1H-1,2,4-triazol-5-yl]sulfonyl]piperidin-4-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-[[3-[(5-pyridin-4-yl-2,3-dihydro-1-benzofuran-4-yl)amino]-1H-1,2,4-triazol-5-yl]sulfonyl]piperidin-4-amine
PubChem CID148649667
Molecular FormulaC22H27N7O3S
Molecular Weight469.57 g/mol
Exact Mass469.19
IUPAC NameN,N-dimethyl-1-[[3-[(5-pyridin-4-yl-2,3-dihydro-1-benzofuran-4-yl)amino]-1H-1,2,4-triazol-5-yl]sulfonyl]piperidin-4-amine
SMILESCN(C)C1CCN(S(=O)(=O)c2nc(Nc3c(-c4ccncc4)ccc4c3CCO4)n[nH]2)CC1
InChIInChI=1S/C22H27N7O3S/c1-28(2)16-7-12-29(13-8-16)33(30,31)22-25-21(26-27-22)24-20-17(15-5-10-23-11-6-15)3-4-19-18(20)9-14-32-19/h3-6,10-11,16H,7-9,12-14H2,1-2H3,(H2,24,25,26,27)
InChIKeyNLRFQXSSYHKRFA-UHFFFAOYSA-N
XLogP2.26
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N,N-dimethyl-1-[[3-[(5-pyridin-4-yl-2,3-dihydro-1-benzofuran-4-yl)amino]-1H-1,2,4-triazol-5-yl]sulfonyl]piperidin-4-amine with MolForge

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Related Compounds

7-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-6-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-indene-4-carbonitrile
CID 161317060
N-[5-[2-(difluoromethoxy)-4-pyridinyl]-2,3-dihydro-1-benzofuran-4-yl]-5-[(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)sulfonyl]-1H-1,2,4-triazol-3-amine
CID 150624304
2-[(3S)-1-[[3-[[5-[2-(trideuteriomethoxy)-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]amino]-1H-1,2,4-triazol-5-yl]sulfonyl]pyrrolidin-3-yl]propan-2-ol
CID 157054177
5-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-N-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]-1H-1,2,4-triazol-3-amine
CID 150762948
1-(8-amino-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)ethanone;1-[[5-bromo-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine;1-[8-[[5-[4-(dimethylamino)piperidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-yl]amino]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]ethanone
CID 161373828
1-[[3-[2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenoxy]-1H-1,2,4-triazol-5-yl]sulfonyl]-N,N-dimethylpiperidin-4-amine
CID 151069269
ethane;1-[[3-[[5-(2-methoxy-4-pyridinyl)-7-(1,3-oxazol-2-yl)-2,3-dihydro-1H-inden-4-yl]amino]-1H-1,2,4-triazol-5-yl]sulfinyl]-N,N-dimethylpiperidin-4-amine
CID 153357213
N,N-dimethyl-1-[4-(methylamino)phenyl]sulfonylpiperidin-4-amine
CID 43586342
N-(5-chloro-2,3-dihydro-1-benzofuran-4-yl)acetamide
CID 151540497
[(4R)-4-(dimethylamino)azepan-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone
CID 95722063
2,3-dihydro-1-benzofuran-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 86985261
2-[(4S)-7-chloro-3,4-dihydro-2H-chromen-4-yl]-N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)acetamide
CID 166581285

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[[3-[(5-pyridin-4-yl-2,3-dihydro-1-benzofuran-4-yl)amino]-1H-1,2,4-triazol-5-yl]sulfonyl]piperidin-4-amine?
The IUPAC name of N,N-dimethyl-1-[[3-[(5-pyridin-4-yl-2,3-dihydro-1-benzofuran-4-yl)amino]-1H-1,2,4-triazol-5-yl]sulfonyl]piperidin-4-amine (CID 148649667) is N,N-dimethyl-1-[[3-[(5-pyridin-4-yl-2,3-dihydro-1-benzofuran-4-yl)amino]-1H-1,2,4-triazol-5-yl]sulfonyl]piperidin-4-amine.
What is the SMILES notation for N,N-dimethyl-1-[[3-[(5-pyridin-4-yl-2,3-dihydro-1-benzofuran-4-yl)amino]-1H-1,2,4-triazol-5-yl]sulfonyl]piperidin-4-amine?
The canonical SMILES for N,N-dimethyl-1-[[3-[(5-pyridin-4-yl-2,3-dihydro-1-benzofuran-4-yl)amino]-1H-1,2,4-triazol-5-yl]sulfonyl]piperidin-4-amine is CN(C)C1CCN(S(=O)(=O)c2nc(Nc3c(-c4ccncc4)ccc4c3CCO4)n[nH]2)CC1.
What is the InChIKey of N,N-dimethyl-1-[[3-[(5-pyridin-4-yl-2,3-dihydro-1-benzofuran-4-yl)amino]-1H-1,2,4-triazol-5-yl]sulfonyl]piperidin-4-amine?
The InChIKey is NLRFQXSSYHKRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3S/c1-28(2)16-7-12-29(13-8-16)33(30,31)22-25-21(26-27-22)24-20-17(15-5-10-23-11-6-15)3-4-19-18(20)9-14-32-19/h3-6,10-11,16H,7-9,12-14H2,1-2H3,(H2,24,25,26,27).
What are the key properties of N,N-dimethyl-1-[[3-[(5-pyridin-4-yl-2,3-dihydro-1-benzofuran-4-yl)amino]-1H-1,2,4-triazol-5-yl]sulfonyl]piperidin-4-amine?
N,N-dimethyl-1-[[3-[(5-pyridin-4-yl-2,3-dihydro-1-benzofuran-4-yl)amino]-1H-1,2,4-triazol-5-yl]sulfonyl]piperidin-4-amine has a molecular weight of 469.57 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[[3-[(5-pyridin-4-yl-2,3-dihydro-1-benzofuran-4-yl)amino]-1H-1,2,4-triazol-5-yl]sulfonyl]piperidin-4-amine is sourced from PubChem (CID 148649667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).