N-[3-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C31H32F3N3O3S — CID 44536838

IUPACN-[3-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(CN2CCCN(CCc3ccccc3)CC2)c1)c1cc2ccccc2s1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N3OS.C2HF3O2/c33-29(28-21-25-11-4-5-13-27(25)34-28)30-26-12-6-10-24(20-26)22-32-16-7-15-31(18-19-32)17-14-23-8-2-1-3-9-23;3-2(4,5)1(6)7/h1-6,8-13,20-21H,7,14-19,22H2,(H,30,33);(H,6,7)
InChIKeyUIYAZNLNTCHNOK-UHFFFAOYSA-N
MW583.68 g/mol
LogP6.54
Rot. Bonds7

About N-[3-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid

N-[3-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44536838) has the molecular formula C31H32F3N3O3S and a molecular weight of 583.68 g/mol. Its IUPAC name is N-[3-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44536838
Molecular FormulaC31H32F3N3O3S
Molecular Weight583.68 g/mol
Exact Mass583.21
IUPAC NameN-[3-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(CN2CCCN(CCc3ccccc3)CC2)c1)c1cc2ccccc2s1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N3OS.C2HF3O2/c33-29(28-21-25-11-4-5-13-27(25)34-28)30-26-12-6-10-24(20-26)22-32-16-7-15-31(18-19-32)17-14-23-8-2-1-3-9-23;3-2(4,5)1(6)7/h1-6,8-13,20-21H,7,14-19,22H2,(H,30,33);(H,6,7)
InChIKeyUIYAZNLNTCHNOK-UHFFFAOYSA-N
XLogP6.54
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.68
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide
CID 44527567
N-[3-[(4-pentyl-1,4-diazepan-1-yl)methyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44536806
N-[3-[(4-benzoylpiperazin-1-yl)methyl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44529879
N-[3-(pyrrolidin-1-ylmethyl)phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 167900333
N-[3-[[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1-benzofuran-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527585
3,4-dichloro-N-[3-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536762
3,4-dichloro-N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44527504
N-[1-[(4-methylphenyl)methyl]azepan-3-yl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44536632
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 41311876
N-[3-[[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid
CID 44536796
3,4-dichloro-N-[3-[[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536756
3-chloro-N-[3-(pyrrolidin-1-ylmethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 46410670

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44536838) is N-[3-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1cccc(CN2CCCN(CCc3ccccc3)CC2)c1)c1cc2ccccc2s1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UIYAZNLNTCHNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3OS.C2HF3O2/c33-29(28-21-25-11-4-5-13-27(25)34-28)30-26-12-6-10-24(20-26)22-32-16-7-15-31(18-19-32)17-14-23-8-2-1-3-9-23;3-2(4,5)1(6)7/h1-6,8-13,20-21H,7,14-19,22H2,(H,30,33);(H,6,7).
What are the key properties of N-[3-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[3-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 583.68 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]methyl]phenyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).