N-[4-[2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetyl]phenyl]hexanamide

C24H27N3O4S — CID 40897642

IUPACN-[4-[2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetyl]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)cc1
InChIInChI=1S/C24H27N3O4S/c1-2-3-4-7-21(29)25-17-10-8-16(9-11-17)19(28)15-27-22(30)24(26-23(27)31)13-5-6-20-18(24)12-14-32-20/h8-12,14H,2-7,13,15H2,1H3,(H,25,29)(H,26,31)/t24-/m1/s1
InChIKeyKSYMWHJTJXBPSV-XMMPIXPASA-N
MW453.56 g/mol
LogP4.23
Rot. Bonds8

About N-[4-[2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetyl]phenyl]hexanamide

N-[4-[2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetyl]phenyl]hexanamide (PubChem CID 40897642) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is N-[4-[2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetyl]phenyl]hexanamide.

Molecular Properties

Compound NameN-[4-[2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetyl]phenyl]hexanamide
PubChem CID40897642
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC NameN-[4-[2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetyl]phenyl]hexanamide
SMILESCCCCCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)cc1
InChIInChI=1S/C24H27N3O4S/c1-2-3-4-7-21(29)25-17-10-8-16(9-11-17)19(28)15-27-22(30)24(26-23(27)31)13-5-6-20-18(24)12-14-32-20/h8-12,14H,2-7,13,15H2,1H3,(H,25,29)(H,26,31)/t24-/m1/s1
InChIKeyKSYMWHJTJXBPSV-XMMPIXPASA-N
XLogP4.23
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-phenylacetamide
CID 7772282
(4R)-3'-[2-(4-chlorophenyl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7772027
N-(3-acetylphenyl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
CID 7772043
N-(3,4-difluorophenyl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
CID 7772165
N-(3,4-dimethoxyphenyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
CID 7772457
N-[4-[2-(8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]phenyl]hexanamide
CID 7180897
2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N,N-diethylacetamide
CID 7919395
N-(1,3-benzodioxol-5-yl)-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
CID 7772229
N-[4-[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]phenyl]hexanamide
CID 7181609
(4R)-3'-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7771390
2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(1R)-1-phenylbutyl]acetamide
CID 9456729
N-cyclopropyl-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
CID 7772252

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetyl]phenyl]hexanamide?
The IUPAC name of N-[4-[2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetyl]phenyl]hexanamide (CID 40897642) is N-[4-[2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetyl]phenyl]hexanamide.
What is the SMILES notation for N-[4-[2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetyl]phenyl]hexanamide?
The canonical SMILES for N-[4-[2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetyl]phenyl]hexanamide is CCCCCC(=O)Nc1ccc(C(=O)CN2C(=O)N[C@@]3(CCCc4sccc43)C2=O)cc1.
What is the InChIKey of N-[4-[2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetyl]phenyl]hexanamide?
The InChIKey is KSYMWHJTJXBPSV-XMMPIXPASA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-2-3-4-7-21(29)25-17-10-8-16(9-11-17)19(28)15-27-22(30)24(26-23(27)31)13-5-6-20-18(24)12-14-32-20/h8-12,14H,2-7,13,15H2,1H3,(H,25,29)(H,26,31)/t24-/m1/s1.
What are the key properties of N-[4-[2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetyl]phenyl]hexanamide?
N-[4-[2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetyl]phenyl]hexanamide has a molecular weight of 453.56 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetyl]phenyl]hexanamide is sourced from PubChem (CID 40897642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).