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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

C29H38N8O3S — CID 153357213

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethane;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
SMILESCC.COc1cc(-c2cc(-c3ncco3)c3c(c2Nc2n[nH]c(S(=O)N4CCC(N(C)C)CC4)n2)CCC3)ccn1
InChIInChI=1S/C27H32N8O3S.C2H6/c1-34(2)18-8-12-35(13-9-18)39(36)27-31-26(32-33-27)30-24-20-6-4-5-19(20)22(25-29-11-14-38-25)16-21(24)17-7-10-28-23(15-17)37-3;1-2/h7,10-11,14-16,18H,4-6,8-9,12-13H2,1-3H3,(H2,30,31,32,33);1-2H3
InChIKeyASXHWMGNOJADSA-UHFFFAOYSA-N
MW578.74 g/mol
LogP4.84
Rot. Bonds8

About 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

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 (PubChem CID 153357213) has the molecular formula C29H38N8O3S and a molecular weight of 578.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameEthane;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
PubChem CID153357213
Molecular FormulaC29H38N8O3S
Molecular Weight578.74 g/mol
Exact Mass578.28
IUPAC Nameethane;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
SMILESCC.COc1cc(-c2cc(-c3ncco3)c3c(c2Nc2n[nH]c(S(=O)N4CCC(N(C)C)CC4)n2)CCC3)ccn1
InChIInChI=1S/C27H32N8O3S.C2H6/c1-34(2)18-8-12-35(13-9-18)39(36)27-31-26(32-33-27)30-24-20-6-4-5-19(20)22(25-29-11-14-38-25)16-21(24)17-7-10-28-23(15-17)37-3;1-2/h7,10-11,14-16,18H,4-6,8-9,12-13H2,1-3H3,(H2,30,31,32,33);1-2H3
InChIKeyASXHWMGNOJADSA-UHFFFAOYSA-N
XLogP4.84
TPSA125.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.74
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.COc1cc(-c2cc(-c3ncco3)c3c(c2Nc2n[nH]c(S(=O)N4CCC(N(C)C)CC4)n2)CCC3)ccn1.
What is the InChIKey of 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?
The InChIKey is ASXHWMGNOJADSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O3S.C2H6/c1-34(2)18-8-12-35(13-9-18)39(36)27-31-26(32-33-27)30-24-20-6-4-5-19(20)22(25-29-11-14-38-25)16-21(24)17-7-10-28-23(15-17)37-3;1-2/h7,10-11,14-16,18H,4-6,8-9,12-13H2,1-3H3,(H2,30,31,32,33);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 578.74 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153357213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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