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

C23H25N7O2S — CID 58299884

IUPAC8-cyclopentyl-N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESO=S1(=O)CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C23H25N7O2S/c31-33(32)11-9-29(10-12-33)17-5-6-21(25-13-17)27-23-26-14-19-18-7-8-24-15-20(18)30(22(19)28-23)16-3-1-2-4-16/h5-8,13-16H,1-4,9-12H2,(H,25,26,27,28)
InChIKeyHKVDMDVJPHFROE-UHFFFAOYSA-N
MW463.57 g/mol
LogP3.47
Rot. Bonds4

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

8-cyclopentyl-N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 58299884) has the molecular formula C23H25N7O2S and a molecular weight of 463.57 g/mol. Its IUPAC name is 8-cyclopentyl-N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

Compound Name8-cyclopentyl-N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID58299884
Molecular FormulaC23H25N7O2S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC Name8-cyclopentyl-N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESO=S1(=O)CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C23H25N7O2S/c31-33(32)11-9-29(10-12-33)17-5-6-21(25-13-17)27-23-26-14-19-18-7-8-24-15-20(18)30(22(19)28-23)16-3-1-2-4-16/h5-8,13-16H,1-4,9-12H2,(H,25,26,27,28)
InChIKeyHKVDMDVJPHFROE-UHFFFAOYSA-N
XLogP3.47
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-cyclopentyl-N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-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 8-cyclopentyl-N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-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 8-cyclopentyl-N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 58299884) is 8-cyclopentyl-N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-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 8-cyclopentyl-N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-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 8-cyclopentyl-N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is O=S1(=O)CCN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nc2)CC1.
What is the InChIKey of 8-cyclopentyl-N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The InChIKey is HKVDMDVJPHFROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2S/c31-33(32)11-9-29(10-12-33)17-5-6-21(25-13-17)27-23-26-14-19-18-7-8-24-15-20(18)30(22(19)28-23)16-3-1-2-4-16/h5-8,13-16H,1-4,9-12H2,(H,25,26,27,28).
What are the key properties of 8-cyclopentyl-N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
8-cyclopentyl-N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-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 463.57 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-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 58299884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).