3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine

C20H26N2S — CID 57164520

IUPAC3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine
SMILESCCCCC1(CC)CSc2ccccc2C(c2cccnc2)N1
InChIInChI=1S/C20H26N2S/c1-3-5-12-20(4-2)15-23-18-11-7-6-10-17(18)19(22-20)16-9-8-13-21-14-16/h6-11,13-14,19,22H,3-5,12,15H2,1-2H3
InChIKeyNCEQZXOAEGLFGO-UHFFFAOYSA-N
MW326.51 g/mol
LogP5.21
Rot. Bonds5

About 3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine

3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine (PubChem CID 57164520) has the molecular formula C20H26N2S and a molecular weight of 326.51 g/mol. Its IUPAC name is 3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine.

Molecular Properties

Compound Name3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine
PubChem CID57164520
Molecular FormulaC20H26N2S
Molecular Weight326.51 g/mol
Exact Mass326.18
IUPAC Name3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine
SMILESCCCCC1(CC)CSc2ccccc2C(c2cccnc2)N1
InChIInChI=1S/C20H26N2S/c1-3-5-12-20(4-2)15-23-18-11-7-6-10-17(18)19(22-20)16-9-8-13-21-14-16/h6-11,13-14,19,22H,3-5,12,15H2,1-2H3
InChIKeyNCEQZXOAEGLFGO-UHFFFAOYSA-N
XLogP5.21
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.51
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(((Pyridin-3-yl)methyl)sulfanyl)aniline
CID 3642065
3-[2-(4-Tert-butylphenyl)sulfanylethyl]pyridine
CID 912284
N-(4-phenylbutan-2-yl)-2-pyridin-2-ylsulfanylacetamide
CID 5060029
(2E)-N-methyl-2-(2-phenylsulfanylethylidene)-1-pyridin-3-ylcyclohexane-1-carbothioamide
CID 9907327
3-(4-Methylthiobenzylidene)anabaseine
CID 46702530
2-[2-(4-Tert-butylphenyl)sulfanylethyl]pyridine
CID 738359
(1-Phenyl-ethyl)-pyridin-3-ylmethyl-amine
CID 2760379
2-Methyl-5-[2-(4-propan-2-ylphenyl)sulfanylethyl]pyridine
CID 746696
N-[phenyl(4-pyridinyl)methyl]-1-butanamine
CID 2834981
N-Pyridin-3-ylmethyl-2-p-tolylsulfanyl-propionamide
CID 2947603
(Z)-N,N-dimethyl-3-(4-methylsulfanylphenyl)-3-pyridin-3-ylprop-2-en-1-amine
CID 44284675
Dimethyl-[2-(2-phenyl-pyridin-4-ylsulfanyl)-ethyl]-amine
CID 44374234

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine?
The IUPAC name of 3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine (CID 57164520) is 3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine.
What is the SMILES notation for 3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine?
The canonical SMILES for 3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine is CCCCC1(CC)CSc2ccccc2C(c2cccnc2)N1.
What is the InChIKey of 3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine?
The InChIKey is NCEQZXOAEGLFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2S/c1-3-5-12-20(4-2)15-23-18-11-7-6-10-17(18)19(22-20)16-9-8-13-21-14-16/h6-11,13-14,19,22H,3-5,12,15H2,1-2H3.
What are the key properties of 3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine?
3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine has a molecular weight of 326.51 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 3-butyl-3-ethyl-5-pyridin-3-yl-4,5-dihydro-2H-1,4-benzothiazepine is sourced from PubChem (CID 57164520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).