(11R)-5-[(2,5-dimethylphenyl)methyl]-3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one

C30H32N2O3S — CID 93159907

IUPAC(11R)-5-[(2,5-dimethylphenyl)methyl]-3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESCc1ccc(C)c(CN2C(=O)c3ccccc3[S@@](=O)c3ccc(C(=O)N4C[C@@H](C)C[C@H](C)C4)cc32)c1
InChIInChI=1S/C30H32N2O3S/c1-19-9-10-22(4)24(14-19)18-32-26-15-23(29(33)31-16-20(2)13-21(3)17-31)11-12-28(26)36(35)27-8-6-5-7-25(27)30(32)34/h5-12,14-15,20-21H,13,16-18H2,1-4H3/t20-,21-,36+/m0/s1
InChIKeyMIOPENFGVWEPNB-VEMBNAFWSA-N
MW500.66 g/mol
LogP5.75
Rot. Bonds3

About (11R)-5-[(2,5-dimethylphenyl)methyl]-3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one

(11R)-5-[(2,5-dimethylphenyl)methyl]-3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one (PubChem CID 93159907) has the molecular formula C30H32N2O3S and a molecular weight of 500.66 g/mol. Its IUPAC name is (11R)-5-[(2,5-dimethylphenyl)methyl]-3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name(11R)-5-[(2,5-dimethylphenyl)methyl]-3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
PubChem CID93159907
Molecular FormulaC30H32N2O3S
Molecular Weight500.66 g/mol
Exact Mass500.21
IUPAC Name(11R)-5-[(2,5-dimethylphenyl)methyl]-3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESCc1ccc(C)c(CN2C(=O)c3ccccc3[S@@](=O)c3ccc(C(=O)N4C[C@@H](C)C[C@H](C)C4)cc32)c1
InChIInChI=1S/C30H32N2O3S/c1-19-9-10-22(4)24(14-19)18-32-26-15-23(29(33)31-16-20(2)13-21(3)17-31)11-12-28(26)36(35)27-8-6-5-7-25(27)30(32)34/h5-12,14-15,20-21H,13,16-18H2,1-4H3/t20-,21-,36+/m0/s1
InChIKeyMIOPENFGVWEPNB-VEMBNAFWSA-N
XLogP5.75
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (11R)-5-[(2,5-dimethylphenyl)methyl]-3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one with MolForge

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Related Compounds

(11S)-3-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-5-[(2-methylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 92662789
(11S)-5-[(2,5-dimethylphenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 98207931
3-(3,5-dimethylpiperidine-1-carbonyl)-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 20861034
3-(4-benzylpiperidine-1-carbonyl)-5-[(2,5-dimethylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 46255364
5-[(2,5-dimethylphenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 46255366
(11R)-5-[(2,5-dimethylphenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98212117
(11S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98208332
(11S)-5-[(2,5-dimethylphenyl)methyl]-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663068
(11S)-N-[2-(dimethylamino)ethyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663037
(11S)-N-[3-(diethylamino)propyl]-5-[(2,5-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663035
(2Z)-4-[(2,5-dimethylphenyl)methyl]-2-[[4-(3,5-dimethylpiperidine-1-carbonyl)phenyl]methylidene]-1,4-benzothiazin-3-one
CID 46258827
(11S)-N-cycloheptyl-5-[(2-methylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662796

Frequently Asked Questions

What is the IUPAC name of (11R)-5-[(2,5-dimethylphenyl)methyl]-3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of (11R)-5-[(2,5-dimethylphenyl)methyl]-3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one (CID 93159907) is (11R)-5-[(2,5-dimethylphenyl)methyl]-3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for (11R)-5-[(2,5-dimethylphenyl)methyl]-3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for (11R)-5-[(2,5-dimethylphenyl)methyl]-3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one is Cc1ccc(C)c(CN2C(=O)c3ccccc3[S@@](=O)c3ccc(C(=O)N4C[C@@H](C)C[C@H](C)C4)cc32)c1.
What is the InChIKey of (11R)-5-[(2,5-dimethylphenyl)methyl]-3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is MIOPENFGVWEPNB-VEMBNAFWSA-N. The full InChI is InChI=1S/C30H32N2O3S/c1-19-9-10-22(4)24(14-19)18-32-26-15-23(29(33)31-16-20(2)13-21(3)17-31)11-12-28(26)36(35)27-8-6-5-7-25(27)30(32)34/h5-12,14-15,20-21H,13,16-18H2,1-4H3/t20-,21-,36+/m0/s1.
What are the key properties of (11R)-5-[(2,5-dimethylphenyl)methyl]-3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
(11R)-5-[(2,5-dimethylphenyl)methyl]-3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 500.66 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-5-[(2,5-dimethylphenyl)methyl]-3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 93159907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).