4-(8-chloro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)-N-cyanopiperidine-1-carboximidothioate

C20H16ClN4OS- — CID 23289842

IUPAC4-(8-chloro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)-N-cyanopiperidine-1-carboximidothioate
SMILESN#C/N=C(\[S-])N1CCC(=C2c3ccc(Cl)cc3OCc3cccnc32)CC1
InChIInChI=1S/C20H17ClN4OS/c21-15-3-4-16-17(10-15)26-11-14-2-1-7-23-19(14)18(16)13-5-8-25(9-6-13)20(27)24-12-22/h1-4,7,10H,5-6,8-9,11H2,(H,24,27)/p-1
InChIKeyGPRSLOAKDSAZMS-UHFFFAOYSA-M
MW395.90 g/mol
LogP3.91
Rot. Bonds

About 4-(8-chloro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)-N-cyanopiperidine-1-carboximidothioate

4-(8-chloro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)-N-cyanopiperidine-1-carboximidothioate (PubChem CID 23289842) has the molecular formula C20H16ClN4OS- and a molecular weight of 395.90 g/mol. Its IUPAC name is 4-(8-chloro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)-N-cyanopiperidine-1-carboximidothioate.

Molecular Properties

Compound Name4-(8-chloro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)-N-cyanopiperidine-1-carboximidothioate
PubChem CID23289842
Molecular FormulaC20H16ClN4OS-
Molecular Weight395.90 g/mol
Exact Mass395.07
IUPAC Name4-(8-chloro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)-N-cyanopiperidine-1-carboximidothioate
SMILESN#C/N=C(\[S-])N1CCC(=C2c3ccc(Cl)cc3OCc3cccnc32)CC1
InChIInChI=1S/C20H17ClN4OS/c21-15-3-4-16-17(10-15)26-11-14-2-1-7-23-19(14)18(16)13-5-8-25(9-6-13)20(27)24-12-22/h1-4,7,10H,5-6,8-9,11H2,(H,24,27)/p-1
InChIKeyGPRSLOAKDSAZMS-UHFFFAOYSA-M
XLogP3.91
TPSA61.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.90
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(8-chloro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)-N-cyanopiperidine-1-carboximidothioate?
The IUPAC name of 4-(8-chloro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)-N-cyanopiperidine-1-carboximidothioate (CID 23289842) is 4-(8-chloro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)-N-cyanopiperidine-1-carboximidothioate.
What is the SMILES notation for 4-(8-chloro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)-N-cyanopiperidine-1-carboximidothioate?
The canonical SMILES for 4-(8-chloro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)-N-cyanopiperidine-1-carboximidothioate is N#C/N=C(\[S-])N1CCC(=C2c3ccc(Cl)cc3OCc3cccnc32)CC1.
What is the InChIKey of 4-(8-chloro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)-N-cyanopiperidine-1-carboximidothioate?
The InChIKey is GPRSLOAKDSAZMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17ClN4OS/c21-15-3-4-16-17(10-15)26-11-14-2-1-7-23-19(14)18(16)13-5-8-25(9-6-13)20(27)24-12-22/h1-4,7,10H,5-6,8-9,11H2,(H,24,27)/p-1.
What are the key properties of 4-(8-chloro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)-N-cyanopiperidine-1-carboximidothioate?
4-(8-chloro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)-N-cyanopiperidine-1-carboximidothioate has a molecular weight of 395.90 g/mol, XLogP of 3.91, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-chloro-5H-[1]benzoxepino[4,3-b]pyridin-11-ylidene)-N-cyanopiperidine-1-carboximidothioate is sourced from PubChem (CID 23289842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).