7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C18H25N3O2S — CID 119646360

IUPAC7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCCNCC1CCN(C(=O)c2ccc3c(c2)NC(=O)CCS3)CC1
InChIInChI=1S/C18H25N3O2S/c1-2-19-12-13-5-8-21(9-6-13)18(23)14-3-4-16-15(11-14)20-17(22)7-10-24-16/h3-4,11,13,19H,2,5-10,12H2,1H3,(H,20,22)
InChIKeyBSNSBZQKZQSQQJ-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.58
Rot. Bonds4

About 7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one

7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 119646360) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID119646360
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCCNCC1CCN(C(=O)c2ccc3c(c2)NC(=O)CCS3)CC1
InChIInChI=1S/C18H25N3O2S/c1-2-19-12-13-5-8-21(9-6-13)18(23)14-3-4-16-15(11-14)20-17(22)7-10-24-16/h3-4,11,13,19H,2,5-10,12H2,1H3,(H,20,22)
InChIKeyBSNSBZQKZQSQQJ-UHFFFAOYSA-N
XLogP2.58
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one with MolForge

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Related Compounds

7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one;dihydrochloride
CID 119647314
4-fluoro-N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-4-yl]benzamide
CID 32507731
7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride
CID 120816929
ethyl N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-3-yl]carbamate
CID 51116719
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848816
7-[(2S)-2-methylpiperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 32747081
7-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride
CID 120806788
N,N-dimethyl-2-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 55641895
1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80546008
7-[(2R)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 39968210
N-methyl-N-[1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidin-4-yl]acetamide
CID 48734831
2,3-dihydro-1H-inden-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119648165

Frequently Asked Questions

What is the IUPAC name of 7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 119646360) is 7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one is CCNCC1CCN(C(=O)c2ccc3c(c2)NC(=O)CCS3)CC1.
What is the InChIKey of 7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is BSNSBZQKZQSQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-2-19-12-13-5-8-21(9-6-13)18(23)14-3-4-16-15(11-14)20-17(22)7-10-24-16/h3-4,11,13,19H,2,5-10,12H2,1H3,(H,20,22).
What are the key properties of 7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 347.48 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 119646360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).