1,3-diethyl-5-(7-piperidin-1-yl-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

C27H35N3O2S — CID 101173311

IUPAC1,3-diethyl-5-(7-piperidin-1-yl-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C2C=C3C=C4C=C(N5CCCCC5)CCC4CC3CC2)C(=O)N(CC)C1=S
InChIInChI=1S/C27H35N3O2S/c1-3-29-25(31)24(26(32)30(4-2)27(29)33)20-9-8-18-14-19-10-11-23(28-12-6-5-7-13-28)17-22(19)16-21(18)15-20/h15-19H,3-14H2,1-2H3
InChIKeyJARGESBMUAINLK-UHFFFAOYSA-N
MW465.66 g/mol
LogP4.72
Rot. Bonds3

About 1,3-diethyl-5-(7-piperidin-1-yl-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-diethyl-5-(7-piperidin-1-yl-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 101173311) has the molecular formula C27H35N3O2S and a molecular weight of 465.66 g/mol. Its IUPAC name is 1,3-diethyl-5-(7-piperidin-1-yl-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-diethyl-5-(7-piperidin-1-yl-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID101173311
Molecular FormulaC27H35N3O2S
Molecular Weight465.66 g/mol
Exact Mass465.24
IUPAC Name1,3-diethyl-5-(7-piperidin-1-yl-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=C2C=C3C=C4C=C(N5CCCCC5)CCC4CC3CC2)C(=O)N(CC)C1=S
InChIInChI=1S/C27H35N3O2S/c1-3-29-25(31)24(26(32)30(4-2)27(29)33)20-9-8-18-14-19-10-11-23(28-12-6-5-7-13-28)17-22(19)16-21(18)15-20/h15-19H,3-14H2,1-2H3
InChIKeyJARGESBMUAINLK-UHFFFAOYSA-N
XLogP4.72
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.66
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-(7-piperidin-1-yl-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-diethyl-5-(7-piperidin-1-yl-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 101173311) is 1,3-diethyl-5-(7-piperidin-1-yl-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-diethyl-5-(7-piperidin-1-yl-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-diethyl-5-(7-piperidin-1-yl-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=C2C=C3C=C4C=C(N5CCCCC5)CCC4CC3CC2)C(=O)N(CC)C1=S.
What is the InChIKey of 1,3-diethyl-5-(7-piperidin-1-yl-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JARGESBMUAINLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2S/c1-3-29-25(31)24(26(32)30(4-2)27(29)33)20-9-8-18-14-19-10-11-23(28-12-6-5-7-13-28)17-22(19)16-21(18)15-20/h15-19H,3-14H2,1-2H3.
What are the key properties of 1,3-diethyl-5-(7-piperidin-1-yl-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-diethyl-5-(7-piperidin-1-yl-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 465.66 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-(7-piperidin-1-yl-4,4a,5,6,10,10a-hexahydro-3H-anthracen-2-ylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 101173311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).