[3-[(tert-butylamino)methyl]-3-hydroxyazetidin-1-yl]-[4-(2-fluoro-4-methylanilino)thiophen-3-yl]methanone

C20H26FN3O2S — CID 143702371

IUPAC[3-[(tert-butylamino)methyl]-3-hydroxyazetidin-1-yl]-[4-(2-fluoro-4-methylanilino)thiophen-3-yl]methanone
SMILESCc1ccc(Nc2cscc2C(=O)N2CC(O)(CNC(C)(C)C)C2)c(F)c1
InChIInChI=1S/C20H26FN3O2S/c1-13-5-6-16(15(21)7-13)23-17-9-27-8-14(17)18(25)24-11-20(26,12-24)10-22-19(2,3)4/h5-9,22-23,26H,10-12H2,1-4H3
InChIKeyUOZLVNNWAMWRGG-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.51
Rot. Bonds5

About [3-[(tert-butylamino)methyl]-3-hydroxyazetidin-1-yl]-[4-(2-fluoro-4-methylanilino)thiophen-3-yl]methanone

[3-[(tert-butylamino)methyl]-3-hydroxyazetidin-1-yl]-[4-(2-fluoro-4-methylanilino)thiophen-3-yl]methanone (PubChem CID 143702371) has the molecular formula C20H26FN3O2S and a molecular weight of 391.51 g/mol. Its IUPAC name is [3-[(tert-butylamino)methyl]-3-hydroxyazetidin-1-yl]-[4-(2-fluoro-4-methylanilino)thiophen-3-yl]methanone.

Molecular Properties

Compound Name[3-[(tert-butylamino)methyl]-3-hydroxyazetidin-1-yl]-[4-(2-fluoro-4-methylanilino)thiophen-3-yl]methanone
PubChem CID143702371
Molecular FormulaC20H26FN3O2S
Molecular Weight391.51 g/mol
Exact Mass391.17
IUPAC Name[3-[(tert-butylamino)methyl]-3-hydroxyazetidin-1-yl]-[4-(2-fluoro-4-methylanilino)thiophen-3-yl]methanone
SMILESCc1ccc(Nc2cscc2C(=O)N2CC(O)(CNC(C)(C)C)C2)c(F)c1
InChIInChI=1S/C20H26FN3O2S/c1-13-5-6-16(15(21)7-13)23-17-9-27-8-14(17)18(25)24-11-20(26,12-24)10-22-19(2,3)4/h5-9,22-23,26H,10-12H2,1-4H3
InChIKeyUOZLVNNWAMWRGG-UHFFFAOYSA-N
XLogP3.51
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(2-hydroxyanilino)methyl]azetidin-1-yl]methanone
CID 143702298
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(pyridin-2-ylamino)methyl]azetidin-1-yl]methanone
CID 123973130
[3-[(cyclooctylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
CID 143442205
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(3,3,3-trifluoropropylamino)methyl]azetidin-1-yl]methanone
CID 123844357
[3-[(cyclohexylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
CID 123883567
[(E)-2-amino-2-[[1-[3,4-difluoro-2-(2-fluoro-4-methylanilino)benzoyl]-3-hydroxyazetidin-3-yl]methylamino]ethenyl]-hydroxyazanium
CID 143702358
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[[[(1S,2S)-2-hydroxycyclohexyl]amino]methyl]azetidin-1-yl]methanone
CID 143442324
[3-[(butan-2-ylamino)methyl]-3-hydroxyazetidin-1-yl]-[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]methanone
CID 143702293
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-[(dimethylamino)methyl]-3-hydroxyazetidin-1-yl]methanone;ethane
CID 143442411
ethane;methyl 2-[[1-[3-fluoro-2-(2-fluoro-4-methylanilino)-4-phosphanylbenzoyl]-3-hydroxyazetidin-3-yl]methylamino]propanoate
CID 143442260
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(3-methylsulfanylpropylamino)methyl]azetidin-1-yl]methanone
CID 143702229
[3,4-difluoro-2-(2-fluoro-4-methylanilino)phenyl]-[3-hydroxy-3-[(3-methylsulfanylpropylamino)methyl]azetidin-1-yl]methanone;ethane
CID 143702228

Frequently Asked Questions

What is the IUPAC name of [3-[(tert-butylamino)methyl]-3-hydroxyazetidin-1-yl]-[4-(2-fluoro-4-methylanilino)thiophen-3-yl]methanone?
The IUPAC name of [3-[(tert-butylamino)methyl]-3-hydroxyazetidin-1-yl]-[4-(2-fluoro-4-methylanilino)thiophen-3-yl]methanone (CID 143702371) is [3-[(tert-butylamino)methyl]-3-hydroxyazetidin-1-yl]-[4-(2-fluoro-4-methylanilino)thiophen-3-yl]methanone.
What is the SMILES notation for [3-[(tert-butylamino)methyl]-3-hydroxyazetidin-1-yl]-[4-(2-fluoro-4-methylanilino)thiophen-3-yl]methanone?
The canonical SMILES for [3-[(tert-butylamino)methyl]-3-hydroxyazetidin-1-yl]-[4-(2-fluoro-4-methylanilino)thiophen-3-yl]methanone is Cc1ccc(Nc2cscc2C(=O)N2CC(O)(CNC(C)(C)C)C2)c(F)c1.
What is the InChIKey of [3-[(tert-butylamino)methyl]-3-hydroxyazetidin-1-yl]-[4-(2-fluoro-4-methylanilino)thiophen-3-yl]methanone?
The InChIKey is UOZLVNNWAMWRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2S/c1-13-5-6-16(15(21)7-13)23-17-9-27-8-14(17)18(25)24-11-20(26,12-24)10-22-19(2,3)4/h5-9,22-23,26H,10-12H2,1-4H3.
What are the key properties of [3-[(tert-butylamino)methyl]-3-hydroxyazetidin-1-yl]-[4-(2-fluoro-4-methylanilino)thiophen-3-yl]methanone?
[3-[(tert-butylamino)methyl]-3-hydroxyazetidin-1-yl]-[4-(2-fluoro-4-methylanilino)thiophen-3-yl]methanone has a molecular weight of 391.51 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(tert-butylamino)methyl]-3-hydroxyazetidin-1-yl]-[4-(2-fluoro-4-methylanilino)thiophen-3-yl]methanone is sourced from PubChem (CID 143702371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).