(3R)-N-[3-(azepan-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide

C24H36N6O2S — CID 92503902

IUPAC(3R)-N-[3-(azepan-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
SMILESO=C(NCCCN1CCCCCC1)[C@@H]1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1
InChIInChI=1S/C24H36N6O2S/c31-21(25-12-8-15-28-13-5-1-2-6-14-28)18-9-7-16-29(17-18)24-27-30-22(32)19-10-3-4-11-20(19)26-23(30)33-24/h18H,1-17H2,(H,25,31)/t18-/m1/s1
InChIKeyKCNLXIKSEJMLFT-GOSISDBHSA-N
MW472.66 g/mol
LogP2.63
Rot. Bonds6

About (3R)-N-[3-(azepan-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide

(3R)-N-[3-(azepan-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide (PubChem CID 92503902) has the molecular formula C24H36N6O2S and a molecular weight of 472.66 g/mol. Its IUPAC name is (3R)-N-[3-(azepan-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-(azepan-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
PubChem CID92503902
Molecular FormulaC24H36N6O2S
Molecular Weight472.66 g/mol
Exact Mass472.26
IUPAC Name(3R)-N-[3-(azepan-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
SMILESO=C(NCCCN1CCCCCC1)[C@@H]1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1
InChIInChI=1S/C24H36N6O2S/c31-21(25-12-8-15-28-13-5-1-2-6-14-28)18-9-7-16-29(17-18)24-27-30-22(32)19-10-3-4-11-20(19)26-23(30)33-24/h18H,1-17H2,(H,25,31)/t18-/m1/s1
InChIKeyKCNLXIKSEJMLFT-GOSISDBHSA-N
XLogP2.63
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.66
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(azepan-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[3-(azepan-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 92503902) is (3R)-N-[3-(azepan-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-(azepan-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[3-(azepan-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide is O=C(NCCCN1CCCCCC1)[C@@H]1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1.
What is the InChIKey of (3R)-N-[3-(azepan-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide?
The InChIKey is KCNLXIKSEJMLFT-GOSISDBHSA-N. The full InChI is InChI=1S/C24H36N6O2S/c31-21(25-12-8-15-28-13-5-1-2-6-14-28)18-9-7-16-29(17-18)24-27-30-22(32)19-10-3-4-11-20(19)26-23(30)33-24/h18H,1-17H2,(H,25,31)/t18-/m1/s1.
What are the key properties of (3R)-N-[3-(azepan-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide?
(3R)-N-[3-(azepan-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide has a molecular weight of 472.66 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-(azepan-1-yl)propyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 92503902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).