ethyl N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-3-yl]carbamate

C18H23N3O4S — CID 51116719

IUPACethyl N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-3-yl]carbamate
SMILESCCOC(=O)NC1CCCN(C(=O)c2ccc3c(c2)NC(=O)CCS3)C1
InChIInChI=1S/C18H23N3O4S/c1-2-25-18(24)19-13-4-3-8-21(11-13)17(23)12-5-6-15-14(10-12)20-16(22)7-9-26-15/h5-6,10,13H,2-4,7-9,11H2,1H3,(H,19,24)(H,20,22)
InChIKeyHPTAZEAHFRBEOO-UHFFFAOYSA-N
MW377.47 g/mol
LogP2.47
Rot. Bonds3

About ethyl N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-3-yl]carbamate

ethyl N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-3-yl]carbamate (PubChem CID 51116719) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is ethyl N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-3-yl]carbamate
PubChem CID51116719
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Nameethyl N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-3-yl]carbamate
SMILESCCOC(=O)NC1CCCN(C(=O)c2ccc3c(c2)NC(=O)CCS3)C1
InChIInChI=1S/C18H23N3O4S/c1-2-25-18(24)19-13-4-3-8-21(11-13)17(23)12-5-6-15-14(10-12)20-16(22)7-9-26-15/h5-6,10,13H,2-4,7-9,11H2,1H3,(H,19,24)(H,20,22)
InChIKeyHPTAZEAHFRBEOO-UHFFFAOYSA-N
XLogP2.47
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 119646360
7-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 39968210
N-(6-methyl-2-pyridinyl)-1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidine-3-carboxamide
CID 55812815
7-[(2S)-2-methylpiperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 32747081
7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride
CID 120816929
7-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride
CID 120806788
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848816
1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxamide
CID 4842542
ethyl (3R)-1-[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-3-carboxylate
CID 26710297
ethyl 1-(2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxylate
CID 42909338
7-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 30218780
N-(2-aminoethyl)-1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidine-3-carboxamide
CID 119479299

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-3-yl]carbamate?
The IUPAC name of ethyl N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-3-yl]carbamate (CID 51116719) is ethyl N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-3-yl]carbamate.
What is the SMILES notation for ethyl N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-3-yl]carbamate?
The canonical SMILES for ethyl N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-3-yl]carbamate is CCOC(=O)NC1CCCN(C(=O)c2ccc3c(c2)NC(=O)CCS3)C1.
What is the InChIKey of ethyl N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-3-yl]carbamate?
The InChIKey is HPTAZEAHFRBEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-2-25-18(24)19-13-4-3-8-21(11-13)17(23)12-5-6-15-14(10-12)20-16(22)7-9-26-15/h5-6,10,13H,2-4,7-9,11H2,1H3,(H,19,24)(H,20,22).
What are the key properties of ethyl N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-3-yl]carbamate?
ethyl N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-3-yl]carbamate has a molecular weight of 377.47 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 51116719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).