3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]propanamide

C17H18ClN5O4 — CID 51872981

IUPAC3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]propanamide
SMILESC[C@H](NC(=O)CCN1C(=O)N[C@@H]2NC(=O)N[C@@H]21)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C17H18ClN5O4/c1-8(12-7-9-6-10(18)2-3-11(9)27-12)19-13(24)4-5-23-15-14(21-17(23)26)20-16(25)22-15/h2-3,6-8,14-15H,4-5H2,1H3,(H,19,24)(H,21,26)(H2,20,22,25)/t8-,14-,15+/m0/s1
InChIKeyVNSNWNALLQRTFF-UFTIBIJLSA-N
MW391.82 g/mol
LogP1.64
Rot. Bonds5

About 3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]propanamide

3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]propanamide (PubChem CID 51872981) has the molecular formula C17H18ClN5O4 and a molecular weight of 391.82 g/mol. Its IUPAC name is 3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]propanamide
PubChem CID51872981
Molecular FormulaC17H18ClN5O4
Molecular Weight391.82 g/mol
Exact Mass391.10
IUPAC Name3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]propanamide
SMILESC[C@H](NC(=O)CCN1C(=O)N[C@@H]2NC(=O)N[C@@H]21)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C17H18ClN5O4/c1-8(12-7-9-6-10(18)2-3-11(9)27-12)19-13(24)4-5-23-15-14(21-17(23)26)20-16(25)22-15/h2-3,6-8,14-15H,4-5H2,1H3,(H,19,24)(H,21,26)(H2,20,22,25)/t8-,14-,15+/m0/s1
InChIKeyVNSNWNALLQRTFF-UFTIBIJLSA-N
XLogP1.64
TPSA115.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]propanamide with MolForge

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Launch Full Analysis

Related Compounds

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N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]-4-methylthiadiazole-5-carboxamide
CID 100678074
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
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(1R,2R,4R)-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]propanamide?
The IUPAC name of 3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]propanamide (CID 51872981) is 3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]propanamide.
What is the SMILES notation for 3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]propanamide?
The canonical SMILES for 3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]propanamide is C[C@H](NC(=O)CCN1C(=O)N[C@@H]2NC(=O)N[C@@H]21)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]propanamide?
The InChIKey is VNSNWNALLQRTFF-UFTIBIJLSA-N. The full InChI is InChI=1S/C17H18ClN5O4/c1-8(12-7-9-6-10(18)2-3-11(9)27-12)19-13(24)4-5-23-15-14(21-17(23)26)20-16(25)22-15/h2-3,6-8,14-15H,4-5H2,1H3,(H,19,24)(H,21,26)(H2,20,22,25)/t8-,14-,15+/m0/s1.
What are the key properties of 3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]propanamide?
3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]propanamide has a molecular weight of 391.82 g/mol, XLogP of 1.64, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-N-[(1S)-1-(5-chloro-1-benzofuran-2-yl)ethyl]propanamide is sourced from PubChem (CID 51872981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).