7-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride

C16H22ClN3O2S — CID 120806788

IUPAC7-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2ccc3c(c2)NC(=O)CCS3)C1.Cl
InChIInChI=1S/C16H21N3O2S.ClH/c1-16(9-17)5-6-19(10-16)15(21)11-2-3-13-12(8-11)18-14(20)4-7-22-13;/h2-3,8H,4-7,9-10,17H2,1H3,(H,18,20);1H
InChIKeyTXIJXMHKHDSLGL-UHFFFAOYSA-N
MW355.89 g/mol
LogP2.35
Rot. Bonds2

About 7-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride

7-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride (PubChem CID 120806788) has the molecular formula C16H22ClN3O2S and a molecular weight of 355.89 g/mol. Its IUPAC name is 7-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride.

Molecular Properties

Compound Name7-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride
PubChem CID120806788
Molecular FormulaC16H22ClN3O2S
Molecular Weight355.89 g/mol
Exact Mass355.11
IUPAC Name7-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2ccc3c(c2)NC(=O)CCS3)C1.Cl
InChIInChI=1S/C16H21N3O2S.ClH/c1-16(9-17)5-6-19(10-16)15(21)11-2-3-13-12(8-11)18-14(20)4-7-22-13;/h2-3,8H,4-7,9-10,17H2,1H3,(H,18,20);1H
InChIKeyTXIJXMHKHDSLGL-UHFFFAOYSA-N
XLogP2.35
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride with MolForge

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Related Compounds

7-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride
CID 120816929
3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N,N-dimethylbenzamide;hydrochloride
CID 120808264
7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 119646360
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 120804363
ethyl N-[1-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)piperidin-3-yl]carbamate
CID 51116719
1-[[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one;hydrochloride
CID 120804112
N,N-dimethyl-2-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 55641895
N-[(2S)-1-aminopropan-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride
CID 120507401
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone;hydrochloride
CID 120804378
7-[(2S)-2-methylpiperidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 32747081
1-[[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 120804113
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848816

Frequently Asked Questions

What is the IUPAC name of 7-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride?
The IUPAC name of 7-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride (CID 120806788) is 7-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride.
What is the SMILES notation for 7-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride?
The canonical SMILES for 7-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride is CC1(CN)CCN(C(=O)c2ccc3c(c2)NC(=O)CCS3)C1.Cl.
What is the InChIKey of 7-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride?
The InChIKey is TXIJXMHKHDSLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S.ClH/c1-16(9-17)5-6-19(10-16)15(21)11-2-3-13-12(8-11)18-14(20)4-7-22-13;/h2-3,8H,4-7,9-10,17H2,1H3,(H,18,20);1H.
What are the key properties of 7-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride?
7-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride has a molecular weight of 355.89 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrochloride is sourced from PubChem (CID 120806788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).