N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(1-methylpiperidin-4-yl)benzamide

C25H35N3O4 — CID 24782190

IUPACN-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(c2ccc(C(=O)N[C@H](C(=O)N3CC[C@H]4OCC(=O)[C@H]43)C(C)(C)C)cc2)CC1
InChIInChI=1S/C25H35N3O4/c1-25(2,3)22(24(31)28-14-11-20-21(28)19(29)15-32-20)26-23(30)18-7-5-16(6-8-18)17-9-12-27(4)13-10-17/h5-8,17,20-22H,9-15H2,1-4H3,(H,26,30)/t20-,21-,22-/m1/s1
InChIKeyNXSRKVUDEQPADP-YPAWHYETSA-N
MW441.57 g/mol
LogP2.21
Rot. Bonds4

About N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(1-methylpiperidin-4-yl)benzamide

N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(1-methylpiperidin-4-yl)benzamide (PubChem CID 24782190) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(1-methylpiperidin-4-yl)benzamide
PubChem CID24782190
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC NameN-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(c2ccc(C(=O)N[C@H](C(=O)N3CC[C@H]4OCC(=O)[C@H]43)C(C)(C)C)cc2)CC1
InChIInChI=1S/C25H35N3O4/c1-25(2,3)22(24(31)28-14-11-20-21(28)19(29)15-32-20)26-23(30)18-7-5-16(6-8-18)17-9-12-27(4)13-10-17/h5-8,17,20-22H,9-15H2,1-4H3,(H,26,30)/t20-,21-,22-/m1/s1
InChIKeyNXSRKVUDEQPADP-YPAWHYETSA-N
XLogP2.21
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(1-methylpiperidin-4-yl)benzamide with MolForge

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Related Compounds

N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 24782440
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 23654093
N-[(1S)-2-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-methylpiperidin-4-yl)benzamide
CID 68750847
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-cyclopropylpiperazin-1-yl)benzamide
CID 24782684
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide
CID 24782192
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-ethylpiperazin-1-yl)benzamide;sulfane
CID 160844339
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide;sulfane
CID 158848205
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]-4-(1-propylpiperidin-4-yl)benzamide
CID 68682366
N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-4,4-dimethyl-1-oxopentan-2-yl]-4-(1-cyclobutylpiperidin-4-yl)benzamide
CID 66986596
N-[(1S)-2-[(3aR,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-cyclohexyl-2-oxoethyl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 68778738
N-[(2S)-1-[(3aS,6S,6aS)-6-hydroxy-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 25003330
N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3-methyl-1-oxopentan-2-yl]-4-(1-propan-2-ylpiperidin-4-yl)benzamide
CID 68705479

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(1-methylpiperidin-4-yl)benzamide (CID 24782190) is N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(1-methylpiperidin-4-yl)benzamide is CN1CCC(c2ccc(C(=O)N[C@H](C(=O)N3CC[C@H]4OCC(=O)[C@H]43)C(C)(C)C)cc2)CC1.
What is the InChIKey of N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is NXSRKVUDEQPADP-YPAWHYETSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-25(2,3)22(24(31)28-14-11-20-21(28)19(29)15-32-20)26-23(30)18-7-5-16(6-8-18)17-9-12-27(4)13-10-17/h5-8,17,20-22H,9-15H2,1-4H3,(H,26,30)/t20-,21-,22-/m1/s1.
What are the key properties of N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(1-methylpiperidin-4-yl)benzamide?
N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 441.57 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-4-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 24782190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).