1,2-benzothiazepine;1-(1,1-diphenylbutyl)piperidine

C30H34N2S — CID 68668766

IUPAC1,2-benzothiazepine;1-(1,1-diphenylbutyl)piperidine
SMILESC1=Cc2ccccc2SN=C1.CCCC(c1ccccc1)(c1ccccc1)N1CCCCC1
InChIInChI=1S/C21H27N.C9H7NS/c1-2-16-21(19-12-6-3-7-13-19,20-14-8-4-9-15-20)22-17-10-5-11-18-22;1-2-6-9-8(4-1)5-3-7-10-11-9/h3-4,6-9,12-15H,2,5,10-11,16-18H2,1H3;1-7H
InChIKeyDEGHQQSNTRRKJH-UHFFFAOYSA-N
MW454.68 g/mol
LogP8.01
Rot. Bonds5

About 1,2-benzothiazepine;1-(1,1-diphenylbutyl)piperidine

1,2-benzothiazepine;1-(1,1-diphenylbutyl)piperidine (PubChem CID 68668766) has the molecular formula C30H34N2S and a molecular weight of 454.68 g/mol. Its IUPAC name is 1,2-benzothiazepine;1-(1,1-diphenylbutyl)piperidine.

Molecular Properties

Compound Name1,2-benzothiazepine;1-(1,1-diphenylbutyl)piperidine
PubChem CID68668766
Molecular FormulaC30H34N2S
Molecular Weight454.68 g/mol
Exact Mass454.24
IUPAC Name1,2-benzothiazepine;1-(1,1-diphenylbutyl)piperidine
SMILESC1=Cc2ccccc2SN=C1.CCCC(c1ccccc1)(c1ccccc1)N1CCCCC1
InChIInChI=1S/C21H27N.C9H7NS/c1-2-16-21(19-12-6-3-7-13-19,20-14-8-4-9-15-20)22-17-10-5-11-18-22;1-2-6-9-8(4-1)5-3-7-10-11-9/h3-4,6-9,12-15H,2,5,10-11,16-18H2,1H3;1-7H
InChIKeyDEGHQQSNTRRKJH-UHFFFAOYSA-N
XLogP8.01
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.68
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,3-diphenyl-3-piperidin-1-ylpropanoate
CID 10172125
1-(azocan-1-yl)-2,2-diphenylhexan-1-one
CID 166327388
1-iodo-2-methyl-1-phenyl-2-piperidin-1-ylbutan-1-amine
CID 67653875
1-(azepan-1-yl)-2-phenylhexan-2-amine
CID 43829768
1-chloro-1-phenylbutan-1-amine
CID 174514762
(5R)-1,1,5-triphenyl-5-piperidin-1-ylpentane-1,5-diol
CID 67766742
2-(1,1-diphenylbutyl)-2,3,4,5-tetrahydropyridine
CID 70630456
2-phenyl-2-pyrrolidin-1-ylbutanoic acid
CID 43803457
1-(3,3-diphenyl-3-propoxypropyl)piperidine
CID 163484740
1-(4-methylpiperazin-1-yl)-2,2-diphenylpentan-1-one
CID 963610
2-phenyl-2-piperidin-1-ylpropanoic acid
CID 43803809
1-(1-cyclohexyl-1-phenylethyl)piperidine;1-cyclopentyl-N,N-diethyl-1-phenylethanamine;ethane
CID 171097748

Frequently Asked Questions

What is the IUPAC name of 1,2-benzothiazepine;1-(1,1-diphenylbutyl)piperidine?
The IUPAC name of 1,2-benzothiazepine;1-(1,1-diphenylbutyl)piperidine (CID 68668766) is 1,2-benzothiazepine;1-(1,1-diphenylbutyl)piperidine.
What is the SMILES notation for 1,2-benzothiazepine;1-(1,1-diphenylbutyl)piperidine?
The canonical SMILES for 1,2-benzothiazepine;1-(1,1-diphenylbutyl)piperidine is C1=Cc2ccccc2SN=C1.CCCC(c1ccccc1)(c1ccccc1)N1CCCCC1.
What is the InChIKey of 1,2-benzothiazepine;1-(1,1-diphenylbutyl)piperidine?
The InChIKey is DEGHQQSNTRRKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N.C9H7NS/c1-2-16-21(19-12-6-3-7-13-19,20-14-8-4-9-15-20)22-17-10-5-11-18-22;1-2-6-9-8(4-1)5-3-7-10-11-9/h3-4,6-9,12-15H,2,5,10-11,16-18H2,1H3;1-7H.
What are the key properties of 1,2-benzothiazepine;1-(1,1-diphenylbutyl)piperidine?
1,2-benzothiazepine;1-(1,1-diphenylbutyl)piperidine has a molecular weight of 454.68 g/mol, XLogP of 8.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-benzothiazepine;1-(1,1-diphenylbutyl)piperidine is sourced from PubChem (CID 68668766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).