3-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]cyclopentane-1-carboxamide;dihydrochloride

C21H29Cl2N3OS — CID 119853286

IUPAC3-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]cyclopentane-1-carboxamide;dihydrochloride
SMILESCl.Cl.NC1CCC(C(=O)NCC(c2ccccc2)N2CCc3sccc3C2)C1
InChIInChI=1S/C21H27N3OS.2ClH/c22-18-7-6-16(12-18)21(25)23-13-19(15-4-2-1-3-5-15)24-10-8-20-17(14-24)9-11-26-20;;/h1-5,9,11,16,18-19H,6-8,10,12-14,22H2,(H,23,25);2*1H
InChIKeyACEFUKUACHKLJO-UHFFFAOYSA-N
MW442.46 g/mol
LogP3.93
Rot. Bonds5

About 3-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]cyclopentane-1-carboxamide;dihydrochloride

3-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]cyclopentane-1-carboxamide;dihydrochloride (PubChem CID 119853286) has the molecular formula C21H29Cl2N3OS and a molecular weight of 442.46 g/mol. Its IUPAC name is 3-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]cyclopentane-1-carboxamide;dihydrochloride.

Molecular Properties

Compound Name3-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]cyclopentane-1-carboxamide;dihydrochloride
PubChem CID119853286
Molecular FormulaC21H29Cl2N3OS
Molecular Weight442.46 g/mol
Exact Mass441.14
IUPAC Name3-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]cyclopentane-1-carboxamide;dihydrochloride
SMILESCl.Cl.NC1CCC(C(=O)NCC(c2ccccc2)N2CCc3sccc3C2)C1
InChIInChI=1S/C21H27N3OS.2ClH/c22-18-7-6-16(12-18)21(25)23-13-19(15-4-2-1-3-5-15)24-10-8-20-17(14-24)9-11-26-20;;/h1-5,9,11,16,18-19H,6-8,10,12-14,22H2,(H,23,25);2*1H
InChIKeyACEFUKUACHKLJO-UHFFFAOYSA-N
XLogP3.93
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]acetamide
CID 119853305
(2S,5R)-5-(aminomethyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]oxolane-2-carboxamide
CID 120798356
1-benzoyl-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]pyrrolidine-2-carboxamide
CID 112826999
1-[2-(cyclopropylmethoxy)ethyl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]urea
CID 86900693
3-N-[(2R)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]benzene-1,3-dicarboxamide
CID 51950048
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2,3-dimethylguanidine
CID 47092705
3-amino-N-(2-morpholin-4-yl-2-phenylethyl)cyclohexane-1-carboxamide;dihydrochloride
CID 119853222
1-acetyl-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide
CID 112827014
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2-methyl-3-propan-2-ylguanidine
CID 111125925
3-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]propanamide;dihydrochloride
CID 119857438
N-[(2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(4-methylsulfanylphenyl)ethyl]propanamide
CID 51948863
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-2-(2-oxo-3,4-dihydroquinolin-1-yl)acetamide
CID 86933661

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]cyclopentane-1-carboxamide;dihydrochloride?
The IUPAC name of 3-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]cyclopentane-1-carboxamide;dihydrochloride (CID 119853286) is 3-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]cyclopentane-1-carboxamide;dihydrochloride.
What is the SMILES notation for 3-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]cyclopentane-1-carboxamide;dihydrochloride?
The canonical SMILES for 3-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]cyclopentane-1-carboxamide;dihydrochloride is Cl.Cl.NC1CCC(C(=O)NCC(c2ccccc2)N2CCc3sccc3C2)C1.
What is the InChIKey of 3-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]cyclopentane-1-carboxamide;dihydrochloride?
The InChIKey is ACEFUKUACHKLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS.2ClH/c22-18-7-6-16(12-18)21(25)23-13-19(15-4-2-1-3-5-15)24-10-8-20-17(14-24)9-11-26-20;;/h1-5,9,11,16,18-19H,6-8,10,12-14,22H2,(H,23,25);2*1H.
What are the key properties of 3-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]cyclopentane-1-carboxamide;dihydrochloride?
3-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]cyclopentane-1-carboxamide;dihydrochloride has a molecular weight of 442.46 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]cyclopentane-1-carboxamide;dihydrochloride is sourced from PubChem (CID 119853286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).