ethyl 1-[(5-acetyl-3,4-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperidine-4-carboxylate

C19H26N2O5S2 — CID 20947045

IUPACethyl 1-[(5-acetyl-3,4-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCCS3)CC1
InChIInChI=1S/C19H26N2O5S2/c1-3-26-19(23)15-7-10-20(11-8-15)28(24,25)16-5-6-18-17(13-16)21(14(2)22)9-4-12-27-18/h5-6,13,15H,3-4,7-12H2,1-2H3
InChIKeyOIGXHMJYFVTPAP-UHFFFAOYSA-N
MW426.56 g/mol
LogP2.50
Rot. Bonds4

About ethyl 1-[(5-acetyl-3,4-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperidine-4-carboxylate

ethyl 1-[(5-acetyl-3,4-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperidine-4-carboxylate (PubChem CID 20947045) has the molecular formula C19H26N2O5S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is ethyl 1-[(5-acetyl-3,4-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-acetyl-3,4-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperidine-4-carboxylate
PubChem CID20947045
Molecular FormulaC19H26N2O5S2
Molecular Weight426.56 g/mol
Exact Mass426.13
IUPAC Nameethyl 1-[(5-acetyl-3,4-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCCS3)CC1
InChIInChI=1S/C19H26N2O5S2/c1-3-26-19(23)15-7-10-20(11-8-15)28(24,25)16-5-6-18-17(13-16)21(14(2)22)9-4-12-27-18/h5-6,13,15H,3-4,7-12H2,1-2H3
InChIKeyOIGXHMJYFVTPAP-UHFFFAOYSA-N
XLogP2.50
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[(5-acetyl-3,4-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[[(2S)-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydro-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxylate
CID 92864593
1-[7-[4-[(2S)-pentan-2-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 95072058
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
1-[6-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 46283508
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
1-[7-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 53007414
5-acetyl-N-cyclopentyl-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20947042
1-[7-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 100891566
cyclopropyl-(6-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 46283729
ethyl 4-[(4-acetyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonylamino]benzoate
CID 46283531
ethyl 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 1075972
[6-(azepan-1-ylsulfonyl)-2,3-dihydro-1,4-benzothiazin-4-yl]-cyclopropylmethanone
CID 46283727

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-acetyl-3,4-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(5-acetyl-3,4-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperidine-4-carboxylate (CID 20947045) is ethyl 1-[(5-acetyl-3,4-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5-acetyl-3,4-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(5-acetyl-3,4-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCCS3)CC1.
What is the InChIKey of ethyl 1-[(5-acetyl-3,4-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperidine-4-carboxylate?
The InChIKey is OIGXHMJYFVTPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S2/c1-3-26-19(23)15-7-10-20(11-8-15)28(24,25)16-5-6-18-17(13-16)21(14(2)22)9-4-12-27-18/h5-6,13,15H,3-4,7-12H2,1-2H3.
What are the key properties of ethyl 1-[(5-acetyl-3,4-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperidine-4-carboxylate?
ethyl 1-[(5-acetyl-3,4-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperidine-4-carboxylate has a molecular weight of 426.56 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-acetyl-3,4-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperidine-4-carboxylate is sourced from PubChem (CID 20947045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).