N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-thiomorpholin-3-ylacetamide;dihydrochloride

C17H25Cl2F2N3O2S — CID 119942100

IUPACN-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
SMILESCl.Cl.O=C(CC1CSCCN1)NC1CCN(c2ccccc2OC(F)F)C1
InChIInChI=1S/C17H23F2N3O2S.2ClH/c18-17(19)24-15-4-2-1-3-14(15)22-7-5-12(10-22)21-16(23)9-13-11-25-8-6-20-13;;/h1-4,12-13,17,20H,5-11H2,(H,21,23);2*1H
InChIKeyBWSOLKWJWYNZOV-UHFFFAOYSA-N
MW444.38 g/mol
LogP2.92
Rot. Bonds6

About N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-thiomorpholin-3-ylacetamide;dihydrochloride

N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-thiomorpholin-3-ylacetamide;dihydrochloride (PubChem CID 119942100) has the molecular formula C17H25Cl2F2N3O2S and a molecular weight of 444.38 g/mol. Its IUPAC name is N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-thiomorpholin-3-ylacetamide;dihydrochloride.

Molecular Properties

Compound NameN-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
PubChem CID119942100
Molecular FormulaC17H25Cl2F2N3O2S
Molecular Weight444.38 g/mol
Exact Mass443.10
IUPAC NameN-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-thiomorpholin-3-ylacetamide;dihydrochloride
SMILESCl.Cl.O=C(CC1CSCCN1)NC1CCN(c2ccccc2OC(F)F)C1
InChIInChI=1S/C17H23F2N3O2S.2ClH/c18-17(19)24-15-4-2-1-3-14(15)22-7-5-12(10-22)21-16(23)9-13-11-25-8-6-20-13;;/h1-4,12-13,17,20H,5-11H2,(H,21,23);2*1H
InChIKeyBWSOLKWJWYNZOV-UHFFFAOYSA-N
XLogP2.92
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-(difluoromethoxy)phenyl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935910
N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-thiomorpholin-3-ylacetamide
CID 119942543
N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-(2-methoxyethylamino)acetamide
CID 119882938
7-amino-N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]heptanamide;dihydrochloride
CID 119882877
N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119940149
N-(1-benzoylpiperidin-4-yl)-2-thiomorpholin-3-ylacetamide
CID 119935763
N-[1-(3-phenylpropanoyl)pyrrolidin-3-yl]-2-thiomorpholin-3-ylacetamide
CID 119940150
N-(2-pyrrolidin-1-ylphenyl)-2-thiomorpholin-3-ylacetamide;dihydrochloride
CID 119934863
N-cyclopropyl-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935015
3-[[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122002641
N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2,2-dimethylcyclopropane-1-carboxamide
CID 91646113
N-(1,2,3,4-tetrahydronaphthalen-2-yl)-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119935471

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-thiomorpholin-3-ylacetamide;dihydrochloride?
The IUPAC name of N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-thiomorpholin-3-ylacetamide;dihydrochloride (CID 119942100) is N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-thiomorpholin-3-ylacetamide;dihydrochloride.
What is the SMILES notation for N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-thiomorpholin-3-ylacetamide;dihydrochloride?
The canonical SMILES for N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-thiomorpholin-3-ylacetamide;dihydrochloride is Cl.Cl.O=C(CC1CSCCN1)NC1CCN(c2ccccc2OC(F)F)C1.
What is the InChIKey of N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-thiomorpholin-3-ylacetamide;dihydrochloride?
The InChIKey is BWSOLKWJWYNZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O2S.2ClH/c18-17(19)24-15-4-2-1-3-14(15)22-7-5-12(10-22)21-16(23)9-13-11-25-8-6-20-13;;/h1-4,12-13,17,20H,5-11H2,(H,21,23);2*1H.
What are the key properties of N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-thiomorpholin-3-ylacetamide;dihydrochloride?
N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-thiomorpholin-3-ylacetamide;dihydrochloride has a molecular weight of 444.38 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-thiomorpholin-3-ylacetamide;dihydrochloride is sourced from PubChem (CID 119942100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).