(3aS,8bR)-1-[1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

C25H26N4O3 — CID 74225648

IUPAC(3aS,8bR)-1-[1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESO=C(CCc1nc2ccccc2[nH]1)N1CCC(N2C(=O)O[C@H]3Cc4ccccc4[C@H]32)CC1
InChIInChI=1S/C25H26N4O3/c30-23(10-9-22-26-19-7-3-4-8-20(19)27-22)28-13-11-17(12-14-28)29-24-18-6-2-1-5-16(18)15-21(24)32-25(29)31/h1-8,17,21,24H,9-15H2,(H,26,27)/t21-,24+/m0/s1
InChIKeyZCIUISSDPPRLFU-XUZZJYLKSA-N
MW430.51 g/mol
LogP3.60
Rot. Bonds4

About (3aS,8bR)-1-[1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one

(3aS,8bR)-1-[1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (PubChem CID 74225648) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is (3aS,8bR)-1-[1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,8bR)-1-[1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
PubChem CID74225648
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name(3aS,8bR)-1-[1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
SMILESO=C(CCc1nc2ccccc2[nH]1)N1CCC(N2C(=O)O[C@H]3Cc4ccccc4[C@H]32)CC1
InChIInChI=1S/C25H26N4O3/c30-23(10-9-22-26-19-7-3-4-8-20(19)27-22)28-13-11-17(12-14-28)29-24-18-6-2-1-5-16(18)15-21(24)32-25(29)31/h1-8,17,21,24H,9-15H2,(H,26,27)/t21-,24+/m0/s1
InChIKeyZCIUISSDPPRLFU-XUZZJYLKSA-N
XLogP3.60
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,8bR)-1-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 23959923
3-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 18145539
2,2,2-trifluoro-N-[2-oxo-2-[4-(2-oxo-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl)piperidin-1-yl]ethyl]acetamide
CID 3502204
(3aS,8bR)-1-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 74224484
1-[1-[2-(3,4-dimethoxyphenyl)sulfanylacetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 5016051
1-[3-(1H-benzimidazol-2-yl)propanoyl]pyrrolidine-3-sulfonamide
CID 154738785
1-[(1S,2S)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-3-(1H-benzimidazol-2-yl)propan-1-one
CID 133132086
3-(1H-benzimidazol-2-yl)-1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
CID 125021533
3-(1H-benzimidazol-2-yl)-1-(4-benzylpiperazin-1-yl)propan-1-one
CID 17446698
3-(1H-benzimidazol-2-yl)-1-[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 134700026
N-[(4S,5S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-5-hydroxyazepan-4-yl]-2-methylpropanamide
CID 110158831
3-(1H-benzimidazol-2-yl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propan-1-one
CID 17493370

Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-1-[1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,8bR)-1-[1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one (CID 74225648) is (3aS,8bR)-1-[1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,8bR)-1-[1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,8bR)-1-[1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is O=C(CCc1nc2ccccc2[nH]1)N1CCC(N2C(=O)O[C@H]3Cc4ccccc4[C@H]32)CC1.
What is the InChIKey of (3aS,8bR)-1-[1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
The InChIKey is ZCIUISSDPPRLFU-XUZZJYLKSA-N. The full InChI is InChI=1S/C25H26N4O3/c30-23(10-9-22-26-19-7-3-4-8-20(19)27-22)28-13-11-17(12-14-28)29-24-18-6-2-1-5-16(18)15-21(24)32-25(29)31/h1-8,17,21,24H,9-15H2,(H,26,27)/t21-,24+/m0/s1.
What are the key properties of (3aS,8bR)-1-[1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one?
(3aS,8bR)-1-[1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one has a molecular weight of 430.51 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-1-[1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one is sourced from PubChem (CID 74225648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).