N-[1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)ethenyl]-2-phenylpropan-1-amine

C30H32N2S — CID 143817464

IUPACN-[1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)ethenyl]-2-phenylpropan-1-amine
SMILESC=C(NCC(C)c1ccccc1)c1ccc2c(c1)N=C(C1CCCCC1)c1ccccc1S2
InChIInChI=1S/C30H32N2S/c1-21(23-11-5-3-6-12-23)20-31-22(2)25-17-18-29-27(19-25)32-30(24-13-7-4-8-14-24)26-15-9-10-16-28(26)33-29/h3,5-6,9-12,15-19,21,24,31H,2,4,7-8,13-14,20H2,1H3
InChIKeyWXSGOAFIPJBVFK-UHFFFAOYSA-N
MW452.67 g/mol
LogP8.22
Rot. Bonds6

About N-[1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)ethenyl]-2-phenylpropan-1-amine

N-[1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)ethenyl]-2-phenylpropan-1-amine (PubChem CID 143817464) has the molecular formula C30H32N2S and a molecular weight of 452.67 g/mol. Its IUPAC name is N-[1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)ethenyl]-2-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)ethenyl]-2-phenylpropan-1-amine
PubChem CID143817464
Molecular FormulaC30H32N2S
Molecular Weight452.67 g/mol
Exact Mass452.23
IUPAC NameN-[1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)ethenyl]-2-phenylpropan-1-amine
SMILESC=C(NCC(C)c1ccccc1)c1ccc2c(c1)N=C(C1CCCCC1)c1ccccc1S2
InChIInChI=1S/C30H32N2S/c1-21(23-11-5-3-6-12-23)20-31-22(2)25-17-18-29-27(19-25)32-30(24-13-7-4-8-14-24)26-15-9-10-16-28(26)33-29/h3,5-6,9-12,15-19,21,24,31H,2,4,7-8,13-14,20H2,1H3
InChIKeyWXSGOAFIPJBVFK-UHFFFAOYSA-N
XLogP8.22
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.67
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)ethenyl]-2-phenylpropan-1-amine?
The IUPAC name of N-[1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)ethenyl]-2-phenylpropan-1-amine (CID 143817464) is N-[1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)ethenyl]-2-phenylpropan-1-amine.
What is the SMILES notation for N-[1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)ethenyl]-2-phenylpropan-1-amine?
The canonical SMILES for N-[1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)ethenyl]-2-phenylpropan-1-amine is C=C(NCC(C)c1ccccc1)c1ccc2c(c1)N=C(C1CCCCC1)c1ccccc1S2.
What is the InChIKey of N-[1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)ethenyl]-2-phenylpropan-1-amine?
The InChIKey is WXSGOAFIPJBVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2S/c1-21(23-11-5-3-6-12-23)20-31-22(2)25-17-18-29-27(19-25)32-30(24-13-7-4-8-14-24)26-15-9-10-16-28(26)33-29/h3,5-6,9-12,15-19,21,24,31H,2,4,7-8,13-14,20H2,1H3.
What are the key properties of N-[1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)ethenyl]-2-phenylpropan-1-amine?
N-[1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)ethenyl]-2-phenylpropan-1-amine has a molecular weight of 452.67 g/mol, XLogP of 8.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)ethenyl]-2-phenylpropan-1-amine is sourced from PubChem (CID 143817464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).