methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate

C19H27N2O3S+ — CID 8742079

IUPACmethyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)N2CC[C@H](C)Sc3ccccc32)CC1
InChIInChI=1S/C19H26N2O3S/c1-14-7-12-21(16-5-3-4-6-17(16)25-14)18(22)13-20-10-8-15(9-11-20)19(23)24-2/h3-6,14-15H,7-13H2,1-2H3/p+1/t14-/m0/s1
InChIKeyJYSUONSELGDMEJ-AWEZNQCLSA-O
MW363.50 g/mol
LogP1.37
Rot. Bonds3

About methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate

methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8742079) has the molecular formula C19H27N2O3S+ and a molecular weight of 363.50 g/mol. Its IUPAC name is methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8742079
Molecular FormulaC19H27N2O3S+
Molecular Weight363.50 g/mol
Exact Mass363.17
IUPAC Namemethyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)N2CC[C@H](C)Sc3ccccc32)CC1
InChIInChI=1S/C19H26N2O3S/c1-14-7-12-21(16-5-3-4-6-17(16)25-14)18(22)13-20-10-8-15(9-11-20)19(23)24-2/h3-6,14-15H,7-13H2,1-2H3/p+1/t14-/m0/s1
InChIKeyJYSUONSELGDMEJ-AWEZNQCLSA-O
XLogP1.37
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 8742080
2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 8687396
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]ethanone
CID 8544704
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-phenoxyethanone
CID 112781425
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726654
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
CID 4884992
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55481101
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861537
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 1,1-dioxothiolane-3-carboxylate
CID 55425956
2-(N-methylanilino)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 46800871
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7797716
N-[1-[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]piperidin-4-yl]cyclopropanecarboxamide
CID 46445441

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8742079) is methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+](CC(=O)N2CC[C@H](C)Sc3ccccc32)CC1.
What is the InChIKey of methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is JYSUONSELGDMEJ-AWEZNQCLSA-O. The full InChI is InChI=1S/C19H26N2O3S/c1-14-7-12-21(16-5-3-4-6-17(16)25-14)18(22)13-20-10-8-15(9-11-20)19(23)24-2/h3-6,14-15H,7-13H2,1-2H3/p+1/t14-/m0/s1.
What are the key properties of methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 363.50 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8742079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).