N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-(thian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

C26H32N8S — CID 58299926

IUPACN-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-(thian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCSCC5)c4n3)nc2)CC1
InChIInChI=1S/C26H32N8S/c1-32(2)18-6-11-33(12-7-18)20-3-4-24(28-15-20)30-26-29-16-22-21-5-10-27-17-23(21)34(25(22)31-26)19-8-13-35-14-9-19/h3-5,10,15-19H,6-9,11-14H2,1-2H3,(H,28,29,30,31)
InChIKeySQUGFUQIQGIAIM-UHFFFAOYSA-N
MW488.67 g/mol
LogP4.72
Rot. Bonds5

About N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-(thian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-(thian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 58299926) has the molecular formula C26H32N8S and a molecular weight of 488.67 g/mol. Its IUPAC name is N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-(thian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

Compound NameN-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-(thian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID58299926
Molecular FormulaC26H32N8S
Molecular Weight488.67 g/mol
Exact Mass488.25
IUPAC NameN-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-(thian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCSCC5)c4n3)nc2)CC1
InChIInChI=1S/C26H32N8S/c1-32(2)18-6-11-33(12-7-18)20-3-4-24(28-15-20)30-26-29-16-22-21-5-10-27-17-23(21)34(25(22)31-26)19-8-13-35-14-9-19/h3-5,10,15-19H,6-9,11-14H2,1-2H3,(H,28,29,30,31)
InChIKeySQUGFUQIQGIAIM-UHFFFAOYSA-N
XLogP4.72
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-(thian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-(thian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The IUPAC name of N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-(thian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 58299926) is N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-(thian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.
What is the SMILES notation for N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-(thian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The canonical SMILES for N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-(thian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCSCC5)c4n3)nc2)CC1.
What is the InChIKey of N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-(thian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The InChIKey is SQUGFUQIQGIAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8S/c1-32(2)18-6-11-33(12-7-18)20-3-4-24(28-15-20)30-26-29-16-22-21-5-10-27-17-23(21)34(25(22)31-26)19-8-13-35-14-9-19/h3-5,10,15-19H,6-9,11-14H2,1-2H3,(H,28,29,30,31).
What are the key properties of N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-(thian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-(thian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine has a molecular weight of 488.67 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-(thian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is sourced from PubChem (CID 58299926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).