12-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C20H27N5O2S — CID 20904788

IUPAC12-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCCCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCCC(C)C3)nnc12
InChIInChI=1S/C20H27N5O2S/c1-3-10-24-19(27)18-15(9-12-28-18)25-16(21-22-20(24)25)7-4-8-17(26)23-11-5-6-14(2)13-23/h9,12,14H,3-8,10-11,13H2,1-2H3
InChIKeyFTMMVHHRPAYPJA-UHFFFAOYSA-N
MW401.54 g/mol
LogP3.10
Rot. Bonds6

About 12-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

12-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 20904788) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is 12-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name12-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID20904788
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name12-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCCCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCCC(C)C3)nnc12
InChIInChI=1S/C20H27N5O2S/c1-3-10-24-19(27)18-15(9-12-28-18)25-16(21-22-20(24)25)7-4-8-17(26)23-11-5-6-14(2)13-23/h9,12,14H,3-8,10-11,13H2,1-2H3
InChIKeyFTMMVHHRPAYPJA-UHFFFAOYSA-N
XLogP3.10
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 12-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 20904788) is 12-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 12-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 12-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is CCCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCCC(C)C3)nnc12.
What is the InChIKey of 12-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is FTMMVHHRPAYPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-3-10-24-19(27)18-15(9-12-28-18)25-16(21-22-20(24)25)7-4-8-17(26)23-11-5-6-14(2)13-23/h9,12,14H,3-8,10-11,13H2,1-2H3.
What are the key properties of 12-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
12-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 401.54 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 20904788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).