ethane;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1H-1,2,4-triazol-3-amine

C27H44N6OS — CID 153357308

IUPACethane;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1H-1,2,4-triazol-3-amine
SMILESCC.CN1CCC(CN(C)CCCS(=O)c2nc(Nc3c4c(cc5c3CCC5)CCC4)n[nH]2)CC1
InChIInChI=1S/C25H38N6OS.C2H6/c1-30-13-10-18(11-14-30)17-31(2)12-5-15-33(32)25-27-24(28-29-25)26-23-21-8-3-6-19(21)16-20-7-4-9-22(20)23;1-2/h16,18H,3-15,17H2,1-2H3,(H2,26,27,28,29);1-2H3
InChIKeyVNFWFZGWHFUATH-UHFFFAOYSA-N
MW500.76 g/mol
LogP4.32
Rot. Bonds9

About ethane;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1H-1,2,4-triazol-3-amine

ethane;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1H-1,2,4-triazol-3-amine (PubChem CID 153357308) has the molecular formula C27H44N6OS and a molecular weight of 500.76 g/mol. Its IUPAC name is ethane;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Nameethane;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1H-1,2,4-triazol-3-amine
PubChem CID153357308
Molecular FormulaC27H44N6OS
Molecular Weight500.76 g/mol
Exact Mass500.33
IUPAC Nameethane;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1H-1,2,4-triazol-3-amine
SMILESCC.CN1CCC(CN(C)CCCS(=O)c2nc(Nc3c4c(cc5c3CCC5)CCC4)n[nH]2)CC1
InChIInChI=1S/C25H38N6OS.C2H6/c1-30-13-10-18(11-14-30)17-31(2)12-5-15-33(32)25-27-24(28-29-25)26-23-21-8-3-6-19(21)16-20-7-4-9-22(20)23;1-2/h16,18H,3-15,17H2,1-2H3,(H2,26,27,28,29);1-2H3
InChIKeyVNFWFZGWHFUATH-UHFFFAOYSA-N
XLogP4.32
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.76
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethane;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1H-1,2,4-triazol-3-amine with MolForge

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Related Compounds

ethane;[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1,2,4-triazol-1-yl] thiohypofluorite
CID 153357022
[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1,2,4-triazol-1-yl] thiohypofluorite
CID 153357023
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[(3R)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonyl-1H-1,2,4-triazol-3-amine
CID 151933918
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-(oxolan-3-ylmethylsulfonyl)-1H-1,2,4-triazol-3-amine
CID 151437111
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylazepan-4-yl)sulfinylurea
CID 137403189
N-methyl-1-(1-methylpiperidin-4-yl)-N-[(1-methylpiperidin-4-yl)methyl]methanamine
CID 169319670
3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1-phenylpropan-1-one
CID 63236356
N-[[5-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-3-yl]sulfanyl]-N',N'-dimethylethane-1,2-diamine
CID 153357160
CID 175947001
CID 175947001
3-[cyclopropylmethyl(methyl)amino]propane-1-sulfinate
CID 68954804
5-(4-fluorophenyl)sulfonyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1H-1,2,4-triazol-3-amine
CID 162147472
1-[3-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-1H-1,2,4-triazol-5-yl]sulfonyl]-1-methylpyrazol-5-yl]-N,N-dimethylethanamine oxide
CID 153356868

Frequently Asked Questions

What is the IUPAC name of ethane;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1H-1,2,4-triazol-3-amine?
The IUPAC name of ethane;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1H-1,2,4-triazol-3-amine (CID 153357308) is ethane;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for ethane;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1H-1,2,4-triazol-3-amine?
The canonical SMILES for ethane;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1H-1,2,4-triazol-3-amine is CC.CN1CCC(CN(C)CCCS(=O)c2nc(Nc3c4c(cc5c3CCC5)CCC4)n[nH]2)CC1.
What is the InChIKey of ethane;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1H-1,2,4-triazol-3-amine?
The InChIKey is VNFWFZGWHFUATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6OS.C2H6/c1-30-13-10-18(11-14-30)17-31(2)12-5-15-33(32)25-27-24(28-29-25)26-23-21-8-3-6-19(21)16-20-7-4-9-22(20)23;1-2/h16,18H,3-15,17H2,1-2H3,(H2,26,27,28,29);1-2H3.
What are the key properties of ethane;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1H-1,2,4-triazol-3-amine?
ethane;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 500.76 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-5-[3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propylsulfinyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 153357308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).