N,6-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide

C20H22N2OS — CID 15990349

IUPACN,6-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCNC(=O)c1ccc2c(c1)N=C(CCC)c1ccccc1S2
InChIInChI=1S/C20H22N2OS/c1-3-7-16-15-8-5-6-9-18(15)24-19-11-10-14(13-17(19)22-16)20(23)21-12-4-2/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,21,23)
InChIKeyDBWIGQLCSJBMMO-UHFFFAOYSA-N
MW338.48 g/mol
LogP5.21
Rot. Bonds5

About N,6-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide

N,6-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 15990349) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is N,6-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN,6-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID15990349
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC NameN,6-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCCCNC(=O)c1ccc2c(c1)N=C(CCC)c1ccccc1S2
InChIInChI=1S/C20H22N2OS/c1-3-7-16-15-8-5-6-9-18(15)24-19-11-10-14(13-17(19)22-16)20(23)21-12-4-2/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,21,23)
InChIKeyDBWIGQLCSJBMMO-UHFFFAOYSA-N
XLogP5.21
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.48
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,6-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N,6-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide (CID 15990349) is N,6-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N,6-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N,6-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide is CCCNC(=O)c1ccc2c(c1)N=C(CCC)c1ccccc1S2.
What is the InChIKey of N,6-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is DBWIGQLCSJBMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-3-7-16-15-8-5-6-9-18(15)24-19-11-10-14(13-17(19)22-16)20(23)21-12-4-2/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,21,23).
What are the key properties of N,6-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide?
N,6-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 338.48 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,6-dipropylbenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 15990349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).