[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone

C21H29N3O2S — CID 95627046

IUPAC[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
SMILESC[C@@H]1CCN(C(=O)C2CCN(C(=O)N3CCCC3)CC2)c2ccccc2S1
InChIInChI=1S/C21H29N3O2S/c1-16-8-15-24(18-6-2-3-7-19(18)27-16)20(25)17-9-13-23(14-10-17)21(26)22-11-4-5-12-22/h2-3,6-7,16-17H,4-5,8-15H2,1H3/t16-/m1/s1
InChIKeyIQLNRJNESBQKMF-MRXNPFEDSA-N
MW387.55 g/mol
LogP3.83
Rot. Bonds1

About [(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone

[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone (PubChem CID 95627046) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is [(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
PubChem CID95627046
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone
SMILESC[C@@H]1CCN(C(=O)C2CCN(C(=O)N3CCCC3)CC2)c2ccccc2S1
InChIInChI=1S/C21H29N3O2S/c1-16-8-15-24(18-6-2-3-7-19(18)27-16)20(25)17-9-13-23(14-10-17)21(26)22-11-4-5-12-22/h2-3,6-7,16-17H,4-5,8-15H2,1H3/t16-/m1/s1
InChIKeyIQLNRJNESBQKMF-MRXNPFEDSA-N
XLogP3.83
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[1-(4-chlorobenzoyl)piperidin-4-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 42924771
[1-(4-fluorobenzoyl)piperidin-3-yl]-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 24541572
1-[4-(2,3-dihydro-1,4-benzothiazine-4-carbonyl)piperidin-1-yl]ethanone
CID 110742076
N-cyclohexyl-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carboxamide
CID 17448242
[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 27693344
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 94820501
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 46523848
[(1R)-2,2-dichloro-1-methylcyclopropyl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 30094685
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylpyrazol-3-yl)methanone
CID 126799068
methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 8742080
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 46666771
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
CID 112781425

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone?
The IUPAC name of [(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone (CID 95627046) is [(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for [(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone?
The canonical SMILES for [(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone is C[C@@H]1CCN(C(=O)C2CCN(C(=O)N3CCCC3)CC2)c2ccccc2S1.
What is the InChIKey of [(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone?
The InChIKey is IQLNRJNESBQKMF-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-16-8-15-24(18-6-2-3-7-19(18)27-16)20(25)17-9-13-23(14-10-17)21(26)22-11-4-5-12-22/h2-3,6-7,16-17H,4-5,8-15H2,1H3/t16-/m1/s1.
What are the key properties of [(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone?
[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone has a molecular weight of 387.55 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 95627046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).