(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

C23H34N6O2S — CID 92503905

IUPAC(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
SMILESO=C(NCCN1CCCCCC1)[C@H]1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1
InChIInChI=1S/C23H34N6O2S/c30-20(24-11-15-27-12-5-1-2-6-13-27)17-8-7-14-28(16-17)23-26-29-21(31)18-9-3-4-10-19(18)25-22(29)32-23/h17H,1-16H2,(H,24,30)/t17-/m0/s1
InChIKeyUOBVRDOOPNVAEG-KRWDZBQOSA-N
MW458.63 g/mol
LogP2.24
Rot. Bonds5

About (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

(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 (PubChem CID 92503905) has the molecular formula C23H34N6O2S and a molecular weight of 458.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92503905
Molecular FormulaC23H34N6O2S
Molecular Weight458.63 g/mol
Exact Mass458.25
IUPAC Name(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
SMILESO=C(NCCN1CCCCCC1)[C@H]1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1
InChIInChI=1S/C23H34N6O2S/c30-20(24-11-15-27-12-5-1-2-6-13-27)17-8-7-14-28(16-17)23-26-29-21(31)18-9-3-4-10-19(18)25-22(29)32-23/h17H,1-16H2,(H,24,30)/t17-/m0/s1
InChIKeyUOBVRDOOPNVAEG-KRWDZBQOSA-N
XLogP2.24
TPSA82.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCCN1CCCCCC1)[C@H]1CCCN(c2nn3c(=O)c4c(nc3s2)CCCC4)C1.
What is the InChIKey of (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?
The InChIKey is UOBVRDOOPNVAEG-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H34N6O2S/c30-20(24-11-15-27-12-5-1-2-6-13-27)17-8-7-14-28(16-17)23-26-29-21(31)18-9-3-4-10-19(18)25-22(29)32-23/h17H,1-16H2,(H,24,30)/t17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 458.63 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92503905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).