2-(2-aminoethyl)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;dihydrochloride

C17H22Cl2F2N4O2S — CID 120646610

IUPAC2-(2-aminoethyl)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.NCCc1nc(C(=O)NC2CCN(c3ccccc3OC(F)F)C2)cs1
InChIInChI=1S/C17H20F2N4O2S.2ClH/c18-17(19)25-14-4-2-1-3-13(14)23-8-6-11(9-23)21-16(24)12-10-26-15(22-12)5-7-20;;/h1-4,10-11,17H,5-9,20H2,(H,21,24);2*1H
InChIKeyHQPGHDLVFDXARC-UHFFFAOYSA-N
MW455.36 g/mol
LogP3.10
Rot. Bonds7

About 2-(2-aminoethyl)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;dihydrochloride

2-(2-aminoethyl)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;dihydrochloride (PubChem CID 120646610) has the molecular formula C17H22Cl2F2N4O2S and a molecular weight of 455.36 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;dihydrochloride
PubChem CID120646610
Molecular FormulaC17H22Cl2F2N4O2S
Molecular Weight455.36 g/mol
Exact Mass454.08
IUPAC Name2-(2-aminoethyl)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCl.Cl.NCCc1nc(C(=O)NC2CCN(c3ccccc3OC(F)F)C2)cs1
InChIInChI=1S/C17H20F2N4O2S.2ClH/c18-17(19)25-14-4-2-1-3-13(14)23-8-6-11(9-23)21-16(24)12-10-26-15(22-12)5-7-20;;/h1-4,10-11,17H,5-9,20H2,(H,21,24);2*1H
InChIKeyHQPGHDLVFDXARC-UHFFFAOYSA-N
XLogP3.10
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide
CID 86963331
N-[(3R)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
CID 124565166
7-amino-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]heptanamide;dihydrochloride
CID 119882877
2-(2-aminoethyl)-N-[1-(2-methoxyphenyl)-2-oxopyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120637755
2-(2-aminoethyl)-N-(1-pyridin-2-ylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 120643504
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111922022
N-[(3S)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]furan-2-carboxamide
CID 95629122
N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]furan-2-carboxamide
CID 56791669
N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-(2-methoxyethylamino)acetamide
CID 119882938
2-(2-aminoethyl)-N-(1-ethylpiperidin-4-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120640032
2-(2-aminoethyl)-N-[1-(phenylcarbamoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 120619547
2-(2-aminoethyl)-N-[1-(ethylcarbamoyl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide
CID 120638873

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The IUPAC name of 2-(2-aminoethyl)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;dihydrochloride (CID 120646610) is 2-(2-aminoethyl)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for 2-(2-aminoethyl)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The canonical SMILES for 2-(2-aminoethyl)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;dihydrochloride is Cl.Cl.NCCc1nc(C(=O)NC2CCN(c3ccccc3OC(F)F)C2)cs1.
What is the InChIKey of 2-(2-aminoethyl)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;dihydrochloride?
The InChIKey is HQPGHDLVFDXARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O2S.2ClH/c18-17(19)25-14-4-2-1-3-13(14)23-8-6-11(9-23)21-16(24)12-10-26-15(22-12)5-7-20;;/h1-4,10-11,17H,5-9,20H2,(H,21,24);2*1H.
What are the key properties of 2-(2-aminoethyl)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;dihydrochloride?
2-(2-aminoethyl)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;dihydrochloride has a molecular weight of 455.36 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 120646610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).