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

C15H19N5O2S — CID 110899349

IUPAC12-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCn1c(=O)c2sccc2n2c(CN3CCC(CO)CC3)nnc12
InChIInChI=1S/C15H19N5O2S/c1-18-14(22)13-11(4-7-23-13)20-12(16-17-15(18)20)8-19-5-2-10(9-21)3-6-19/h4,7,10,21H,2-3,5-6,8-9H2,1H3
InChIKeyQVMTYIWBROSPFD-UHFFFAOYSA-N
MW333.42 g/mol
LogP0.85
Rot. Bonds3

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

12-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 110899349) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is 12-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-8-methyl-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-(hydroxymethyl)piperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID110899349
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Name12-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCn1c(=O)c2sccc2n2c(CN3CCC(CO)CC3)nnc12
InChIInChI=1S/C15H19N5O2S/c1-18-14(22)13-11(4-7-23-13)20-12(16-17-15(18)20)8-19-5-2-10(9-21)3-6-19/h4,7,10,21H,2-3,5-6,8-9H2,1H3
InChIKeyQVMTYIWBROSPFD-UHFFFAOYSA-N
XLogP0.85
TPSA75.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 12-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-8-methyl-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-(hydroxymethyl)piperidin-1-yl]methyl]-8-methyl-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-(hydroxymethyl)piperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 110899349) is 12-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-8-methyl-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-(hydroxymethyl)piperidin-1-yl]methyl]-8-methyl-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-(hydroxymethyl)piperidin-1-yl]methyl]-8-methyl-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(CN3CCC(CO)CC3)nnc12.
What is the InChIKey of 12-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is QVMTYIWBROSPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-18-14(22)13-11(4-7-23-13)20-12(16-17-15(18)20)8-19-5-2-10(9-21)3-6-19/h4,7,10,21H,2-3,5-6,8-9H2,1H3.
What are the key properties of 12-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-8-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
12-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-8-methyl-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 333.42 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-8-methyl-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 110899349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).