(7aS)-7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

C16H23N3O2S — CID 97339240

IUPAC(7aS)-7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
SMILESCC[C@@]12CCCN1C(=O)N(Cc1cnc(CC(C)C)s1)C2=O
InChIInChI=1S/C16H23N3O2S/c1-4-16-6-5-7-19(16)15(21)18(14(16)20)10-12-9-17-13(22-12)8-11(2)3/h9,11H,4-8,10H2,1-3H3/t16-/m0/s1
InChIKeyYELNUYIMUPRDQQ-INIZCTEOSA-N
MW321.45 g/mol
LogP3.05
Rot. Bonds5

About (7aS)-7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

(7aS)-7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 97339240) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is (7aS)-7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aS)-7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID97339240
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name(7aS)-7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
SMILESCC[C@@]12CCCN1C(=O)N(Cc1cnc(CC(C)C)s1)C2=O
InChIInChI=1S/C16H23N3O2S/c1-4-16-6-5-7-19(16)15(21)18(14(16)20)10-12-9-17-13(22-12)8-11(2)3/h9,11H,4-8,10H2,1-3H3/t16-/m0/s1
InChIKeyYELNUYIMUPRDQQ-INIZCTEOSA-N
XLogP3.05
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-Methyl-1,3-thiazol-5-yl)methyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 53523190
(2S)-2-N-methyl-1-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-1,2-dicarboxamide
CID 97242103
8-Methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 47073030
3-[(2-Methyl-1,3-thiazol-5-yl)methyl]-5,5-dipropylimidazolidine-2,4-dione
CID 53530898
3-[2-[(2-Ethyl-1,3-thiazol-5-yl)methyl-methylamino]ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 71999987
3,5-Dimethyl-5-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]imidazolidine-2,4-dione
CID 72121710
2-N-methyl-1-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-1,2-dicarboxamide
CID 75388728
7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
CID 75447191
2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 86825829
(5R)-3,5-dimethyl-5-[(3S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]imidazolidine-2,4-dione
CID 96104005
(5R)-3,5-dimethyl-5-[(3R)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]imidazolidine-2,4-dione
CID 96104006
(2R)-2-N-methyl-1-N-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]pyrrolidine-1,2-dicarboxamide
CID 97242102

Frequently Asked Questions

What is the IUPAC name of (7aS)-7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aS)-7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione (CID 97339240) is (7aS)-7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aS)-7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aS)-7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione is CC[C@@]12CCCN1C(=O)N(Cc1cnc(CC(C)C)s1)C2=O.
What is the InChIKey of (7aS)-7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is YELNUYIMUPRDQQ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-4-16-6-5-7-19(16)15(21)18(14(16)20)10-12-9-17-13(22-12)8-11(2)3/h9,11H,4-8,10H2,1-3H3/t16-/m0/s1.
What are the key properties of (7aS)-7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
(7aS)-7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 321.45 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-7a-ethyl-2-[[2-(2-methylpropyl)-1,3-thiazol-5-yl]methyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 97339240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).