2-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one

C21H29N5O2S — CID 46378711

IUPAC2-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESCC1CCN(C(=O)C2CCCN(c3nn4c(=O)c5c(nc4s3)CCCC5)C2)CC1
InChIInChI=1S/C21H29N5O2S/c1-14-8-11-24(12-9-14)18(27)15-5-4-10-25(13-15)21-23-26-19(28)16-6-2-3-7-17(16)22-20(26)29-21/h14-15H,2-13H2,1H3
InChIKeyJMOLDAAMTJGQDF-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.50
Rot. Bonds2

About 2-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one

2-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (PubChem CID 46378711) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.

Molecular Properties

Compound Name2-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
PubChem CID46378711
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name2-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESCC1CCN(C(=O)C2CCCN(c3nn4c(=O)c5c(nc4s3)CCCC5)C2)CC1
InChIInChI=1S/C21H29N5O2S/c1-14-8-11-24(12-9-14)18(27)15-5-4-10-25(13-15)21-23-26-19(28)16-6-2-3-7-17(16)22-20(26)29-21/h14-15H,2-13H2,1H3
InChIKeyJMOLDAAMTJGQDF-UHFFFAOYSA-N
XLogP2.50
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The IUPAC name of 2-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (CID 46378711) is 2-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.
What is the SMILES notation for 2-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The canonical SMILES for 2-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is CC1CCN(C(=O)C2CCCN(c3nn4c(=O)c5c(nc4s3)CCCC5)C2)CC1.
What is the InChIKey of 2-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The InChIKey is JMOLDAAMTJGQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-14-8-11-24(12-9-14)18(27)15-5-4-10-25(13-15)21-23-26-19(28)16-6-2-3-7-17(16)22-20(26)29-21/h14-15H,2-13H2,1H3.
What are the key properties of 2-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
2-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one has a molecular weight of 415.56 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is sourced from PubChem (CID 46378711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).