N-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C22H23F6N3O5S2 — CID 175769521

IUPACN-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESNCCSc1ccc(NC(=O)c2ccc(C3=CCNCC3)s2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3OS2.2C2HF3O2/c19-9-12-23-15-3-1-14(2-4-15)21-18(22)17-6-5-16(24-17)13-7-10-20-11-8-13;2*3-2(4,5)1(6)7/h1-7,20H,8-12,19H2,(H,21,22);2*(H,6,7)
InChIKeyGLSSDKFNGKKZMW-UHFFFAOYSA-N
MW587.56 g/mol
LogP4.69
Rot. Bonds6

About N-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175769521) has the molecular formula C22H23F6N3O5S2 and a molecular weight of 587.56 g/mol. Its IUPAC name is N-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID175769521
Molecular FormulaC22H23F6N3O5S2
Molecular Weight587.56 g/mol
Exact Mass587.10
IUPAC NameN-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESNCCSc1ccc(NC(=O)c2ccc(C3=CCNCC3)s2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N3OS2.2C2HF3O2/c19-9-12-23-15-3-1-14(2-4-15)21-18(22)17-6-5-16(24-17)13-7-10-20-11-8-13;2*3-2(4,5)1(6)7/h1-7,20H,8-12,19H2,(H,21,22);2*(H,6,7)
InChIKeyGLSSDKFNGKKZMW-UHFFFAOYSA-N
XLogP4.69
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.56
LogP ≤ 54.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(4-benzylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 44522085
N-[1-[(4-acetamidophenyl)methyl]piperidin-4-yl]-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527088
N-[[1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527300
N-[[1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-yl]methyl]-4-(2-fluorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527302
N-[1-[[4-(dimethylamino)phenyl]methyl]azepan-3-yl]-4-(2-fluorophenyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527338
4-[4-(dimethylamino)phenyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527368
N-[4-[2-methyl-4-(2-methylbutyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 44528233
N-[4-[3-methyl-4-(2-methylbutyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 44528235
N-[4-[4-(2-methylbutyl)-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 44528237
N-[4-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 44528239
N-[4-(4-benzyl-2-methylpiperazin-1-yl)phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 44528251
N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 44528265

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 175769521) is N-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is NCCSc1ccc(NC(=O)c2ccc(C3=CCNCC3)s2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GLSSDKFNGKKZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS2.2C2HF3O2/c19-9-12-23-15-3-1-14(2-4-15)21-18(22)17-6-5-16(24-17)13-7-10-20-11-8-13;2*3-2(4,5)1(6)7/h1-7,20H,8-12,19H2,(H,21,22);2*(H,6,7).
What are the key properties of N-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 587.56 g/mol, XLogP of 4.69, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminoethylsulfanyl)phenyl]-5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175769521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).