butylbenzene;1-([1,2,5]thiadiazolo[3,4-b]pyridin-7-yl)piperidine-4-carbaldehyde

C21H26N4OS — CID 144637776

IUPACbutylbenzene;1-([1,2,5]thiadiazolo[3,4-b]pyridin-7-yl)piperidine-4-carbaldehyde
SMILESCCCCc1ccccc1.O=CC1CCN(c2ccnc3nsnc23)CC1
InChIInChI=1S/C11H12N4OS.C10H14/c16-7-8-2-5-15(6-3-8)9-1-4-12-11-10(9)13-17-14-11;1-2-3-7-10-8-5-4-6-9-10/h1,4,7-8H,2-3,5-6H2;4-6,8-9H,2-3,7H2,1H3
InChIKeyJMJPKFJQMCCDJF-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.53
Rot. Bonds5

About butylbenzene;1-([1,2,5]thiadiazolo[3,4-b]pyridin-7-yl)piperidine-4-carbaldehyde

butylbenzene;1-([1,2,5]thiadiazolo[3,4-b]pyridin-7-yl)piperidine-4-carbaldehyde (PubChem CID 144637776) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is butylbenzene;1-([1,2,5]thiadiazolo[3,4-b]pyridin-7-yl)piperidine-4-carbaldehyde.

Molecular Properties

Compound Namebutylbenzene;1-([1,2,5]thiadiazolo[3,4-b]pyridin-7-yl)piperidine-4-carbaldehyde
PubChem CID144637776
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Namebutylbenzene;1-([1,2,5]thiadiazolo[3,4-b]pyridin-7-yl)piperidine-4-carbaldehyde
SMILESCCCCc1ccccc1.O=CC1CCN(c2ccnc3nsnc23)CC1
InChIInChI=1S/C11H12N4OS.C10H14/c16-7-8-2-5-15(6-3-8)9-1-4-12-11-10(9)13-17-14-11;1-2-3-7-10-8-5-4-6-9-10/h1,4,7-8H,2-3,5-6H2;4-6,8-9H,2-3,7H2,1H3
InChIKeyJMJPKFJQMCCDJF-UHFFFAOYSA-N
XLogP4.53
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butylbenzene;1-([1,2,5]thiadiazolo[3,4-b]pyridin-7-yl)piperidine-4-carbaldehyde?
The IUPAC name of butylbenzene;1-([1,2,5]thiadiazolo[3,4-b]pyridin-7-yl)piperidine-4-carbaldehyde (CID 144637776) is butylbenzene;1-([1,2,5]thiadiazolo[3,4-b]pyridin-7-yl)piperidine-4-carbaldehyde.
What is the SMILES notation for butylbenzene;1-([1,2,5]thiadiazolo[3,4-b]pyridin-7-yl)piperidine-4-carbaldehyde?
The canonical SMILES for butylbenzene;1-([1,2,5]thiadiazolo[3,4-b]pyridin-7-yl)piperidine-4-carbaldehyde is CCCCc1ccccc1.O=CC1CCN(c2ccnc3nsnc23)CC1.
What is the InChIKey of butylbenzene;1-([1,2,5]thiadiazolo[3,4-b]pyridin-7-yl)piperidine-4-carbaldehyde?
The InChIKey is JMJPKFJQMCCDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4OS.C10H14/c16-7-8-2-5-15(6-3-8)9-1-4-12-11-10(9)13-17-14-11;1-2-3-7-10-8-5-4-6-9-10/h1,4,7-8H,2-3,5-6H2;4-6,8-9H,2-3,7H2,1H3.
What are the key properties of butylbenzene;1-([1,2,5]thiadiazolo[3,4-b]pyridin-7-yl)piperidine-4-carbaldehyde?
butylbenzene;1-([1,2,5]thiadiazolo[3,4-b]pyridin-7-yl)piperidine-4-carbaldehyde has a molecular weight of 382.53 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butylbenzene;1-([1,2,5]thiadiazolo[3,4-b]pyridin-7-yl)piperidine-4-carbaldehyde is sourced from PubChem (CID 144637776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).