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

C19H25N5O2S — CID 46378781

IUPAC2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESO=C(C1CCN(c2nn3c(=O)c4c(nc3s2)CCCC4)CC1)N1CCCC1
InChIInChI=1S/C19H25N5O2S/c25-16(22-9-3-4-10-22)13-7-11-23(12-8-13)19-21-24-17(26)14-5-1-2-6-15(14)20-18(24)27-19/h13H,1-12H2
InChIKeyYYXXQIVHEIDFQO-UHFFFAOYSA-N
MW387.51 g/mol
LogP1.87
Rot. Bonds2

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

2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (PubChem CID 46378781) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one.

Molecular Properties

Compound Name2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
PubChem CID46378781
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC Name2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
SMILESO=C(C1CCN(c2nn3c(=O)c4c(nc3s2)CCCC4)CC1)N1CCCC1
InChIInChI=1S/C19H25N5O2S/c25-16(22-9-3-4-10-22)13-7-11-23(12-8-13)19-21-24-17(26)14-5-1-2-6-15(14)20-18(24)27-19/h13H,1-12H2
InChIKeyYYXXQIVHEIDFQO-UHFFFAOYSA-N
XLogP1.87
TPSA70.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-5H,6H,7H,8H,9H-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
CID 20886625
N-(3-Methylbutyl)-1-{5-oxo-5H,6H,7H,8H,9H-[1,3,4]thiadiazolo[2,3-B]quinazolin-2-YL}piperidine-4-carboxamide
CID 20886628
7-Propyl-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-YL]-5H-[1,3,4]thiadiazolo[3,2-A]pyrimidin-5-one
CID 20893407
N-Cyclopentyl-1-{5-oxo-5H,6H,7H,8H,9H-[1,3,4]thiadiazolo[2,3-B]quinazolin-2-YL}piperidine-3-carboxamide
CID 46378706
2-[3-(Piperidine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
CID 46378742
N-cyclopentyl-1-(5-oxo-6,7,8,9-tetrahydro-5H-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide
CID 46378775
N-[2-(cyclohexen-1-yl)ethyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide
CID 46378801
N-butyl-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-4-carboxamide
CID 46378810
1-(5-oxo-6,7,8,9-tetrahydro-5H-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-[3-(1-pyrrolidinyl)propyl]-4-piperidinecarboxamide
CID 46378819
1-(5-oxo-6,7,8,9-tetrahydro-5H-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-propyl-3-piperidinecarboxamide
CID 46378717
N-(3-methylbutyl)-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
CID 46378721
N-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
CID 46378724

Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyrrolidine-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-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one (CID 46378781) is 2-[4-(pyrrolidine-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-[4-(pyrrolidine-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-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one is O=C(C1CCN(c2nn3c(=O)c4c(nc3s2)CCCC4)CC1)N1CCCC1.
What is the InChIKey of 2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
The InChIKey is YYXXQIVHEIDFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S/c25-16(22-9-3-4-10-22)13-7-11-23(12-8-13)19-21-24-17(26)14-5-1-2-6-15(14)20-18(24)27-19/h13H,1-12H2.
What are the key properties of 2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one?
2-[4-(pyrrolidine-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 387.51 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyrrolidine-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 46378781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).