(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]propanamide

C21H21N3O5S — CID 25443733

IUPAC(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]propanamide
SMILESC[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1C(=O)N[C@@]2(CCCc3sccc32)C1=O
InChIInChI=1S/C21H21N3O5S/c1-12(18(25)22-10-13-4-5-15-16(9-13)29-11-28-15)24-19(26)21(23-20(24)27)7-2-3-17-14(21)6-8-30-17/h4-6,8-9,12H,2-3,7,10-11H2,1H3,(H,22,25)(H,23,27)/t12-,21-/m1/s1
InChIKeyJNAFRYPBGFZIGY-XUSGNXJCSA-N
MW427.48 g/mol
LogP2.27
Rot. Bonds4

About (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]propanamide

(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]propanamide (PubChem CID 25443733) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]propanamide
PubChem CID25443733
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]propanamide
SMILESC[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1C(=O)N[C@@]2(CCCc3sccc32)C1=O
InChIInChI=1S/C21H21N3O5S/c1-12(18(25)22-10-13-4-5-15-16(9-13)29-11-28-15)24-19(26)21(23-20(24)27)7-2-3-17-14(21)6-8-30-17/h4-6,8-9,12H,2-3,7,10-11H2,1H3,(H,22,25)(H,23,27)/t12-,21-/m1/s1
InChIKeyJNAFRYPBGFZIGY-XUSGNXJCSA-N
XLogP2.27
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]propanamide
CID 25443735
(2R)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9452933
(2S)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N-phenylpropanamide
CID 41155193
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
(2S)-2-[(4R)-4-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-ethylpropanamide
CID 39967419
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]-N,N-diethylacetamide
CID 7919395
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 39854374
(2S)-2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 51583835

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]propanamide?
The IUPAC name of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]propanamide (CID 25443733) is (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]propanamide.
What is the SMILES notation for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]propanamide?
The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]propanamide is C[C@H](C(=O)NCc1ccc2c(c1)OCO2)N1C(=O)N[C@@]2(CCCc3sccc32)C1=O.
What is the InChIKey of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]propanamide?
The InChIKey is JNAFRYPBGFZIGY-XUSGNXJCSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-12(18(25)22-10-13-4-5-15-16(9-13)29-11-28-15)24-19(26)21(23-20(24)27)7-2-3-17-14(21)6-8-30-17/h4-6,8-9,12H,2-3,7,10-11H2,1H3,(H,22,25)(H,23,27)/t12-,21-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]propanamide?
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]propanamide has a molecular weight of 427.48 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4R)-2',5'-dioxospiro[6,7-dihydro-5H-1-benzothiophene-4,4'-imidazolidine]-1'-yl]propanamide is sourced from PubChem (CID 25443733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).