3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one

C28H27N3O3S — CID 3653650

IUPAC3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one
SMILESC=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCN(c4ccccc4OC)CC3)cc21
InChIInChI=1S/C28H27N3O3S/c1-3-14-31-23-19-20(12-13-26(23)35-25-11-7-4-8-21(25)28(31)33)27(32)30-17-15-29(16-18-30)22-9-5-6-10-24(22)34-2/h3-13,19H,1,14-18H2,2H3
InChIKeyOILSARNVQBKUPT-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.95
Rot. Bonds5

About 3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one

3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one (PubChem CID 3653650) has the molecular formula C28H27N3O3S and a molecular weight of 485.61 g/mol. Its IUPAC name is 3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one
PubChem CID3653650
Molecular FormulaC28H27N3O3S
Molecular Weight485.61 g/mol
Exact Mass485.18
IUPAC Name3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one
SMILESC=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCN(c4ccccc4OC)CC3)cc21
InChIInChI=1S/C28H27N3O3S/c1-3-14-31-23-19-20(12-13-26(23)35-25-11-7-4-8-21(25)28(31)33)27(32)30-17-15-29(16-18-30)22-9-5-6-10-24(22)34-2/h3-13,19H,1,14-18H2,2H3
InChIKeyOILSARNVQBKUPT-UHFFFAOYSA-N
XLogP4.95
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one (CID 3653650) is 3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one is C=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)N3CCN(c4ccccc4OC)CC3)cc21.
What is the InChIKey of 3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is OILSARNVQBKUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3S/c1-3-14-31-23-19-20(12-13-26(23)35-25-11-7-4-8-21(25)28(31)33)27(32)30-17-15-29(16-18-30)22-9-5-6-10-24(22)34-2/h3-13,19H,1,14-18H2,2H3.
What are the key properties of 3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one?
3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 485.61 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 3653650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).