5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

C23H20N4O4S — CID 1253647

IUPAC5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESO=C(c1cc2c(=O)n3ccccc3nc2s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H20N4O4S/c28-22-16-12-19(32-21(16)24-20-3-1-2-6-27(20)22)23(29)26-9-7-25(8-10-26)13-15-4-5-17-18(11-15)31-14-30-17/h1-6,11-12H,7-10,13-14H2
InChIKeyILROLKAWTJALIA-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.60
Rot. Bonds3

About 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 1253647) has the molecular formula C23H20N4O4S and a molecular weight of 448.50 g/mol. Its IUPAC name is 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.

Molecular Properties

Compound Name5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID1253647
Molecular FormulaC23H20N4O4S
Molecular Weight448.50 g/mol
Exact Mass448.12
IUPAC Name5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESO=C(c1cc2c(=O)n3ccccc3nc2s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H20N4O4S/c28-22-16-12-19(32-21(16)24-20-3-1-2-6-27(20)22)23(29)26-9-7-25(8-10-26)13-15-4-5-17-18(11-15)31-14-30-17/h1-6,11-12H,7-10,13-14H2
InChIKeyILROLKAWTJALIA-UHFFFAOYSA-N
XLogP2.60
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The IUPAC name of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 1253647) is 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.
What is the SMILES notation for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The canonical SMILES for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is O=C(c1cc2c(=O)n3ccccc3nc2s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The InChIKey is ILROLKAWTJALIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4S/c28-22-16-12-19(32-21(16)24-20-3-1-2-6-27(20)22)23(29)26-9-7-25(8-10-26)13-15-4-5-17-18(11-15)31-14-30-17/h1-6,11-12H,7-10,13-14H2.
What are the key properties of 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one has a molecular weight of 448.50 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is sourced from PubChem (CID 1253647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).