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

C29H30N2O3S — CID 92662789

IUPAC(11S)-3-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-5-[(2-methylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESCc1ccccc1CN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)N3C[C@H](C)C[C@H](C)C3)cc21
InChIInChI=1S/C29H30N2O3S/c1-19-14-20(2)17-30(16-19)28(32)22-12-13-27-25(15-22)31(18-23-9-5-4-8-21(23)3)29(33)24-10-6-7-11-26(24)35(27)34/h4-13,15,19-20H,14,16-18H2,1-3H3/t19-,20+,35-/m0/s1
InChIKeyRIAJRGSHYXQEOW-MKRURKFQSA-N
MW486.64 g/mol
LogP5.44
Rot. Bonds3

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

(11S)-3-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-5-[(2-methylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one (PubChem CID 92662789) has the molecular formula C29H30N2O3S and a molecular weight of 486.64 g/mol. Its IUPAC name is (11S)-3-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-5-[(2-methylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name(11S)-3-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-5-[(2-methylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
PubChem CID92662789
Molecular FormulaC29H30N2O3S
Molecular Weight486.64 g/mol
Exact Mass486.20
IUPAC Name(11S)-3-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-5-[(2-methylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
SMILESCc1ccccc1CN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)N3C[C@H](C)C[C@H](C)C3)cc21
InChIInChI=1S/C29H30N2O3S/c1-19-14-20(2)17-30(16-19)28(32)22-12-13-27-25(15-22)31(18-23-9-5-4-8-21(23)3)29(33)24-10-6-7-11-26(24)35(27)34/h4-13,15,19-20H,14,16-18H2,1-3H3/t19-,20+,35-/m0/s1
InChIKeyRIAJRGSHYXQEOW-MKRURKFQSA-N
XLogP5.44
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(11R)-5-[(2,5-dimethylphenyl)methyl]-3-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 93159907
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
(11S)-N-cycloheptyl-5-[(2-methylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662796
(11S)-5-[(2,5-dimethylphenyl)methyl]-11-oxo-3-(4-phenylpiperazine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 98207931
5-[(2,5-dimethylphenyl)methyl]-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 46255366
(11S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98208332
(11R)-5-[(2,5-dimethylphenyl)methyl]-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98212117
(11R)-3-(4-benzylpiperazine-1-carbonyl)-5-[(2-fluorophenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 98212027
5-[(2-methylphenyl)methyl]-3-(pyrrolidine-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one
CID 3666829
5-benzyl-3-(morpholine-4-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 20860997
(11R)-5-benzyl-3-(morpholine-4-carbonyl)-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 92663078

Frequently Asked Questions

What is the IUPAC name of (11S)-3-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-5-[(2-methylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of (11S)-3-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-5-[(2-methylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one (CID 92662789) is (11S)-3-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-5-[(2-methylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for (11S)-3-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-5-[(2-methylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for (11S)-3-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-5-[(2-methylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one is Cc1ccccc1CN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)N3C[C@H](C)C[C@H](C)C3)cc21.
What is the InChIKey of (11S)-3-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-5-[(2-methylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
The InChIKey is RIAJRGSHYXQEOW-MKRURKFQSA-N. The full InChI is InChI=1S/C29H30N2O3S/c1-19-14-20(2)17-30(16-19)28(32)22-12-13-27-25(15-22)31(18-23-9-5-4-8-21(23)3)29(33)24-10-6-7-11-26(24)35(27)34/h4-13,15,19-20H,14,16-18H2,1-3H3/t19-,20+,35-/m0/s1.
What are the key properties of (11S)-3-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-5-[(2-methylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one?
(11S)-3-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-5-[(2-methylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one has a molecular weight of 486.64 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-3-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-5-[(2-methylphenyl)methyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 92662789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).