N-(5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-N',N'-diethylethane-1,2-diamine

C19H25N3S — CID 13469325

IUPACN-(5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNC1c2ccccc2SCc2ncccc21
InChIInChI=1S/C19H25N3S/c1-3-22(4-2)13-12-21-19-15-9-7-11-20-17(15)14-23-18-10-6-5-8-16(18)19/h5-11,19,21H,3-4,12-14H2,1-2H3
InChIKeyFHPHFHPRCULQDB-UHFFFAOYSA-N
MW327.50 g/mol
LogP3.71
Rot. Bonds6

About N-(5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-N',N'-diethylethane-1,2-diamine

N-(5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-N',N'-diethylethane-1,2-diamine (PubChem CID 13469325) has the molecular formula C19H25N3S and a molecular weight of 327.50 g/mol. Its IUPAC name is N-(5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-N',N'-diethylethane-1,2-diamine.

Molecular Properties

Compound NameN-(5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-N',N'-diethylethane-1,2-diamine
PubChem CID13469325
Molecular FormulaC19H25N3S
Molecular Weight327.50 g/mol
Exact Mass327.18
IUPAC NameN-(5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-N',N'-diethylethane-1,2-diamine
SMILESCCN(CC)CCNC1c2ccccc2SCc2ncccc21
InChIInChI=1S/C19H25N3S/c1-3-22(4-2)13-12-21-19-15-9-7-11-20-17(15)14-23-18-10-6-5-8-16(18)19/h5-11,19,21H,3-4,12-14H2,1-2H3
InChIKeyFHPHFHPRCULQDB-UHFFFAOYSA-N
XLogP3.71
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-N',N'-diethylethane-1,2-diamine?
The IUPAC name of N-(5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-N',N'-diethylethane-1,2-diamine (CID 13469325) is N-(5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-N',N'-diethylethane-1,2-diamine.
What is the SMILES notation for N-(5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-N',N'-diethylethane-1,2-diamine?
The canonical SMILES for N-(5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-N',N'-diethylethane-1,2-diamine is CCN(CC)CCNC1c2ccccc2SCc2ncccc21.
What is the InChIKey of N-(5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-N',N'-diethylethane-1,2-diamine?
The InChIKey is FHPHFHPRCULQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3S/c1-3-22(4-2)13-12-21-19-15-9-7-11-20-17(15)14-23-18-10-6-5-8-16(18)19/h5-11,19,21H,3-4,12-14H2,1-2H3.
What are the key properties of N-(5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-N',N'-diethylethane-1,2-diamine?
N-(5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-N',N'-diethylethane-1,2-diamine has a molecular weight of 327.50 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-N',N'-diethylethane-1,2-diamine is sourced from PubChem (CID 13469325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).