2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide

C20H26N4O4S — CID 7772551

IUPAC2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)NC(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O
InChIInChI=1S/C20H26N4O4S/c1-12-5-2-3-6-14(12)21-18(27)22-16(25)11-24-17(26)20(23-19(24)28)9-4-7-15-13(20)8-10-29-15/h8,10,12,14H,2-7,9,11H2,1H3,(H,23,28)(H2,21,22,25,27)/t12-,14+,20-/m0/s1
InChIKeyNZNFIDAIKSNLQQ-HKMRUAMVSA-N
MW418.52 g/mol
LogP2.24
Rot. Bonds3

About 2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide

2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide (PubChem CID 7772551) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide.

Molecular Properties

Compound Name2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide
PubChem CID7772551
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Name2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)NC(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O
InChIInChI=1S/C20H26N4O4S/c1-12-5-2-3-6-14(12)21-18(27)22-16(25)11-24-17(26)20(23-19(24)28)9-4-7-15-13(20)8-10-29-15/h8,10,12,14H,2-7,9,11H2,1H3,(H,23,28)(H2,21,22,25,27)/t12-,14+,20-/m0/s1
InChIKeyNZNFIDAIKSNLQQ-HKMRUAMVSA-N
XLogP2.24
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,3-dimethylcyclohexyl)-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide
CID 73140329
N-cyclopropyl-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]acetamide
CID 7772252
2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-(4-methylcyclohexyl)acetamide
CID 7771871
2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7919403
2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-phenylacetamide
CID 7772282
2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N,N-diethylacetamide
CID 7919395
N-cyclohexyl-2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-methylacetamide
CID 7772570
(4S)-3'-(2-oxo-2-piperidin-1-ylethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7772587
(4S)-3'-(cyclohexylmethyl)spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 7771937
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl)acetamide
CID 112777334
2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7771270
2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide
CID 56520001

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide?
The IUPAC name of 2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide (CID 7772551) is 2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide.
What is the SMILES notation for 2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide?
The canonical SMILES for 2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide is C[C@H]1CCCC[C@H]1NC(=O)NC(=O)CN1C(=O)N[C@]2(CCCc3sccc32)C1=O.
What is the InChIKey of 2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide?
The InChIKey is NZNFIDAIKSNLQQ-HKMRUAMVSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-12-5-2-3-6-14(12)21-18(27)22-16(25)11-24-17(26)20(23-19(24)28)9-4-7-15-13(20)8-10-29-15/h8,10,12,14H,2-7,9,11H2,1H3,(H,23,28)(H2,21,22,25,27)/t12-,14+,20-/m0/s1.
What are the key properties of 2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide?
2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide has a molecular weight of 418.52 g/mol, XLogP of 2.24, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]acetamide is sourced from PubChem (CID 7772551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).