2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone;hydrochloride

C22H30ClN3OS — CID 120776503

IUPAC2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone;hydrochloride
SMILESCC1(C)CN(CC(=O)N2CCc3sccc3C2c2ccccc2)CCC1N.Cl
InChIInChI=1S/C22H29N3OS.ClH/c1-22(2)15-24(11-9-19(22)23)14-20(26)25-12-8-18-17(10-13-27-18)21(25)16-6-4-3-5-7-16;/h3-7,10,13,19,21H,8-9,11-12,14-15,23H2,1-2H3;1H
InChIKeyMQRPHHDWDNANNO-UHFFFAOYSA-N
MW420.02 g/mol
LogP3.70
Rot. Bonds3

About 2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone;hydrochloride

2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone;hydrochloride (PubChem CID 120776503) has the molecular formula C22H30ClN3OS and a molecular weight of 420.02 g/mol. Its IUPAC name is 2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone;hydrochloride
PubChem CID120776503
Molecular FormulaC22H30ClN3OS
Molecular Weight420.02 g/mol
Exact Mass419.18
IUPAC Name2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone;hydrochloride
SMILESCC1(C)CN(CC(=O)N2CCc3sccc3C2c2ccccc2)CCC1N.Cl
InChIInChI=1S/C22H29N3OS.ClH/c1-22(2)15-24(11-9-19(22)23)14-20(26)25-12-8-18-17(10-13-27-18)21(25)16-6-4-3-5-7-16;/h3-7,10,13,19,21H,8-9,11-12,14-15,23H2,1-2H3;1H
InChIKeyMQRPHHDWDNANNO-UHFFFAOYSA-N
XLogP3.70
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.02
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909062
N-cyclopropyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]acetamide
CID 3981123
4-methyl-3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-thiazol-2-one
CID 17492440
4-oxo-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butanal
CID 87516306
3-cyclopropyl-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 157330054
1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylsulfanylethanone
CID 55429579
2-[benzyl(methyl)amino]-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 47052994
2-(tert-butylamino)-1-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 7283208
8-tert-butyl-3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 55429540
3-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-thiazolidin-2-one
CID 18093681
3-cyclopentyl-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 18093663
ethyl 2,5-dimethyl-1-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]pyrrole-3-carboxylate
CID 33167726

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone;hydrochloride?
The IUPAC name of 2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone;hydrochloride (CID 120776503) is 2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone;hydrochloride?
The canonical SMILES for 2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone;hydrochloride is CC1(C)CN(CC(=O)N2CCc3sccc3C2c2ccccc2)CCC1N.Cl.
What is the InChIKey of 2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone;hydrochloride?
The InChIKey is MQRPHHDWDNANNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS.ClH/c1-22(2)15-24(11-9-19(22)23)14-20(26)25-12-8-18-17(10-13-27-18)21(25)16-6-4-3-5-7-16;/h3-7,10,13,19,21H,8-9,11-12,14-15,23H2,1-2H3;1H.
What are the key properties of 2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone;hydrochloride?
2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone;hydrochloride has a molecular weight of 420.02 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3,3-dimethylpiperidin-1-yl)-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone;hydrochloride is sourced from PubChem (CID 120776503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).