7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride

C17H24ClN3O2S — CID 120816929

IUPAC7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride
SMILESCC1(C)CN(C(=O)c2ccc3c(c2)NC(=O)CCS3)CCC1N.Cl
InChIInChI=1S/C17H23N3O2S.ClH/c1-17(2)10-20(7-5-14(17)18)16(22)11-3-4-13-12(9-11)19-15(21)6-8-23-13;/h3-4,9,14H,5-8,10,18H2,1-2H3,(H,19,21);1H
InChIKeyXSEDOQHVPUAQLY-UHFFFAOYSA-N
MW369.92 g/mol
LogP2.74
Rot. Bonds1

About 7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride

7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride (PubChem CID 120816929) has the molecular formula C17H24ClN3O2S and a molecular weight of 369.92 g/mol. Its IUPAC name is 7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride.

Molecular Properties

Compound Name7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride
PubChem CID120816929
Molecular FormulaC17H24ClN3O2S
Molecular Weight369.92 g/mol
Exact Mass369.13
IUPAC Name7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride
SMILESCC1(C)CN(C(=O)c2ccc3c(c2)NC(=O)CCS3)CCC1N.Cl
InChIInChI=1S/C17H23N3O2S.ClH/c1-17(2)10-20(7-5-14(17)18)16(22)11-3-4-13-12(9-11)19-15(21)6-8-23-13;/h3-4,9,14H,5-8,10,18H2,1-2H3,(H,19,21);1H
InChIKeyXSEDOQHVPUAQLY-UHFFFAOYSA-N
XLogP2.74
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.92
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride with MolForge

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Related Compounds

7-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride
CID 120806788
7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 119646360
7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one;hydrochloride
CID 120815250
4-fluoro-N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-4-yl]benzamide
CID 32507731
7-[(2S)-2-methylpiperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 32747081
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848816
(4-amino-3,3-dimethylpiperidin-1-yl)-phenylmethanone;hydrochloride
CID 120815405
4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)benzamide
CID 120815235
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-difluorophenyl)methanone;hydrochloride
CID 120814455
N-methyl-N-[1-(3-oxo-4H-1,4-benzothiazine-6-carbonyl)piperidin-4-yl]acetamide
CID 48734831
ethyl N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-3-yl]carbamate
CID 51116719
1-[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]ethanone;hydrochloride
CID 120817656

Frequently Asked Questions

What is the IUPAC name of 7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride?
The IUPAC name of 7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride (CID 120816929) is 7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride.
What is the SMILES notation for 7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride?
The canonical SMILES for 7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride is CC1(C)CN(C(=O)c2ccc3c(c2)NC(=O)CCS3)CCC1N.Cl.
What is the InChIKey of 7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride?
The InChIKey is XSEDOQHVPUAQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S.ClH/c1-17(2)10-20(7-5-14(17)18)16(22)11-3-4-13-12(9-11)19-15(21)6-8-23-13;/h3-4,9,14H,5-8,10,18H2,1-2H3,(H,19,21);1H.
What are the key properties of 7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride?
7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride has a molecular weight of 369.92 g/mol, XLogP of 2.74, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride is sourced from PubChem (CID 120816929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).