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

C24H29N5O2S — CID 46378713

IUPAC1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
SMILESO=C(NCCCc1ccccc1)C1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1
InChIInChI=1S/C24H29N5O2S/c30-21(25-14-6-10-17-8-2-1-3-9-17)18-11-7-15-28(16-18)24-27-29-22(31)19-12-4-5-13-20(19)26-23(29)32-24/h1-3,8-9,18H,4-7,10-16H2,(H,25,30)
InChIKeyFNPQXSHJZFWIPB-UHFFFAOYSA-N
MW451.60 g/mol
LogP3.00
Rot. Bonds6

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

1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide (PubChem CID 46378713) has the molecular formula C24H29N5O2S and a molecular weight of 451.60 g/mol. Its IUPAC name is 1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
PubChem CID46378713
Molecular FormulaC24H29N5O2S
Molecular Weight451.60 g/mol
Exact Mass451.20
IUPAC Name1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
SMILESO=C(NCCCc1ccccc1)C1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1
InChIInChI=1S/C24H29N5O2S/c30-21(25-14-6-10-17-8-2-1-3-9-17)18-11-7-15-28(16-18)24-27-29-22(31)19-12-4-5-13-20(19)26-23(29)32-24/h1-3,8-9,18H,4-7,10-16H2,(H,25,30)
InChIKeyFNPQXSHJZFWIPB-UHFFFAOYSA-N
XLogP3.00
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(2-piperidin-1-ylethyl)piperidine-3-carboxamide
CID 46378725
(3S)-N-[2-(azepan-1-yl)ethyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
CID 92503905
(3S)-N-[(4-ethylphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
CID 92728604
(3R)-N-[(3-methylphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
CID 92728519
(3R)-N-[(3-methoxyphenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
CID 92728533
(3R)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)piperidine-3-carboxamide
CID 92728581
(3S)-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 92678856
2-[(3R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidin-1-yl]-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-5-one
CID 92503900
(3S)-N-(3-phenylpropyl)-1-(2-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 95070038
1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 53070178
1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 42654286

Frequently Asked Questions

What is the IUPAC name of 1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide?
The IUPAC name of 1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide (CID 46378713) is 1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide is O=C(NCCCc1ccccc1)C1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1.
What is the InChIKey of 1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide?
The InChIKey is FNPQXSHJZFWIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2S/c30-21(25-14-6-10-17-8-2-1-3-9-17)18-11-7-15-28(16-18)24-27-29-22(31)19-12-4-5-13-20(19)26-23(29)32-24/h1-3,8-9,18H,4-7,10-16H2,(H,25,30).
What are the key properties of 1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide?
1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide has a molecular weight of 451.60 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-oxo-6,7,8,9-tetrahydro-[1,3,4]thiadiazolo[2,3-b]quinazolin-2-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 46378713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).