8-methyl-12-(4-oxo-4-piperidin-1-ylbutyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C17H21N5O2S — CID 6624813

IUPAC8-methyl-12-(4-oxo-4-piperidin-1-ylbutyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCCCC3)nnc12
InChIInChI=1S/C17H21N5O2S/c1-20-16(24)15-12(8-11-25-15)22-13(18-19-17(20)22)6-5-7-14(23)21-9-3-2-4-10-21/h8,11H,2-7,9-10H2,1H3
InChIKeyRHVSZNCYJIMNNB-UHFFFAOYSA-N
MW359.46 g/mol
LogP1.98
Rot. Bonds4

About 8-methyl-12-(4-oxo-4-piperidin-1-ylbutyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

8-methyl-12-(4-oxo-4-piperidin-1-ylbutyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 6624813) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is 8-methyl-12-(4-oxo-4-piperidin-1-ylbutyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name8-methyl-12-(4-oxo-4-piperidin-1-ylbutyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID6624813
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name8-methyl-12-(4-oxo-4-piperidin-1-ylbutyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCn1c(=O)c2sccc2n2c(CCCC(=O)N3CCCCC3)nnc12
InChIInChI=1S/C17H21N5O2S/c1-20-16(24)15-12(8-11-25-15)22-13(18-19-17(20)22)6-5-7-14(23)21-9-3-2-4-10-21/h8,11H,2-7,9-10H2,1H3
InChIKeyRHVSZNCYJIMNNB-UHFFFAOYSA-N
XLogP1.98
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-12-(4-oxo-4-piperidin-1-ylbutyl)-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 8-methyl-12-(4-oxo-4-piperidin-1-ylbutyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 6624813) is 8-methyl-12-(4-oxo-4-piperidin-1-ylbutyl)-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 8-methyl-12-(4-oxo-4-piperidin-1-ylbutyl)-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 8-methyl-12-(4-oxo-4-piperidin-1-ylbutyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is Cn1c(=O)c2sccc2n2c(CCCC(=O)N3CCCCC3)nnc12.
What is the InChIKey of 8-methyl-12-(4-oxo-4-piperidin-1-ylbutyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is RHVSZNCYJIMNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-20-16(24)15-12(8-11-25-15)22-13(18-19-17(20)22)6-5-7-14(23)21-9-3-2-4-10-21/h8,11H,2-7,9-10H2,1H3.
What are the key properties of 8-methyl-12-(4-oxo-4-piperidin-1-ylbutyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
8-methyl-12-(4-oxo-4-piperidin-1-ylbutyl)-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 359.46 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-12-(4-oxo-4-piperidin-1-ylbutyl)-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 6624813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).