1-(6-amino-13-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperidin-4-ol;ethane;methane

C20H31N5OS — CID 143033503

IUPAC1-(6-amino-13-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperidin-4-ol;ethane;methane
SMILESC.CC.CCCc1cc(N2CCC(O)CC2)nc2sc3c(N)ncnc3c12
InChIInChI=1S/C17H21N5OS.C2H6.CH4/c1-2-3-10-8-12(22-6-4-11(23)5-7-22)21-17-13(10)14-15(24-17)16(18)20-9-19-14;1-2;/h8-9,11,23H,2-7H2,1H3,(H2,18,19,20);1-2H3;1H4
InChIKeySDNMLEBLBSIYLF-UHFFFAOYSA-N
MW389.57 g/mol
LogP4.40
Rot. Bonds3

About 1-(6-amino-13-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperidin-4-ol;ethane;methane

1-(6-amino-13-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperidin-4-ol;ethane;methane (PubChem CID 143033503) has the molecular formula C20H31N5OS and a molecular weight of 389.57 g/mol. Its IUPAC name is 1-(6-amino-13-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperidin-4-ol;ethane;methane.

Molecular Properties

Compound Name1-(6-amino-13-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperidin-4-ol;ethane;methane
PubChem CID143033503
Molecular FormulaC20H31N5OS
Molecular Weight389.57 g/mol
Exact Mass389.22
IUPAC Name1-(6-amino-13-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperidin-4-ol;ethane;methane
SMILESC.CC.CCCc1cc(N2CCC(O)CC2)nc2sc3c(N)ncnc3c12
InChIInChI=1S/C17H21N5OS.C2H6.CH4/c1-2-3-10-8-12(22-6-4-11(23)5-7-22)21-17-13(10)14-15(24-17)16(18)20-9-19-14;1-2;/h8-9,11,23H,2-7H2,1H3,(H2,18,19,20);1-2H3;1H4
InChIKeySDNMLEBLBSIYLF-UHFFFAOYSA-N
XLogP4.40
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(6-amino-13-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperidin-4-ol;ethane;methane with MolForge

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Launch Full Analysis

Related Compounds

N-[1-(6-amino-13-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperidin-2-yl]methanesulfonamide
CID 69236320
3-amino-6-[4-(dimethylamino)piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 22278580
1-[3-amino-2-(1-amino-1-hydroxyethyl)-4-(hydroxymethyl)thieno[2,3-b]pyridin-6-yl]piperidin-4-ol
CID 142840304
6-[4-(methylamino)piperidin-1-yl]-4-propyl-2-tritiothieno[2,3-b]pyridin-3-amine
CID 91260202
3-amino-6-[(3S)-3-aminopyrrolidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 23400853
3-amino-6-[(3R)-3-aminopyrrolidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 142776840
3-amino-6-[4-(methylcarbamoylamino)piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 22278562
3-amino-6-[4-(2-hydroxyethylamino)piperidin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 23400958
[3-amino-6-(4-amino-3-hydroxypiperidin-1-yl)-4-propylthieno[2,3-b]pyridin-2-yl] carbamate
CID 69132162
3-amino-6-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-4-propylthieno[2,3-b]pyridine-2-carboxylic acid
CID 23400850
3-amino-6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-propylthieno[2,3-b]pyridine-2-carboxamide
CID 23400921
3-amino-6-(4-hydroxypiperidin-1-yl)thieno[2,3-b]pyridine-2,4-dicarboxylic acid
CID 22269207

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-13-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperidin-4-ol;ethane;methane?
The IUPAC name of 1-(6-amino-13-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperidin-4-ol;ethane;methane (CID 143033503) is 1-(6-amino-13-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperidin-4-ol;ethane;methane.
What is the SMILES notation for 1-(6-amino-13-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperidin-4-ol;ethane;methane?
The canonical SMILES for 1-(6-amino-13-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperidin-4-ol;ethane;methane is C.CC.CCCc1cc(N2CCC(O)CC2)nc2sc3c(N)ncnc3c12.
What is the InChIKey of 1-(6-amino-13-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperidin-4-ol;ethane;methane?
The InChIKey is SDNMLEBLBSIYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS.C2H6.CH4/c1-2-3-10-8-12(22-6-4-11(23)5-7-22)21-17-13(10)14-15(24-17)16(18)20-9-19-14;1-2;/h8-9,11,23H,2-7H2,1H3,(H2,18,19,20);1-2H3;1H4.
What are the key properties of 1-(6-amino-13-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperidin-4-ol;ethane;methane?
1-(6-amino-13-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperidin-4-ol;ethane;methane has a molecular weight of 389.57 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-13-propyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)piperidin-4-ol;ethane;methane is sourced from PubChem (CID 143033503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).