[3-amino-2-[1-(3-fluoro-5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone

C26H23FN4O2S2 — CID 123559754

IUPAC[3-amino-2-[1-(3-fluoro-5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESNC1CCN(C(=O)c2cscn2)C1C1CN(C(=O)c2sc3ccc(-c4ccccc4)cc3c2F)C1
InChIInChI=1S/C26H23FN4O2S2/c27-22-18-10-16(15-4-2-1-3-5-15)6-7-21(18)35-24(22)26(33)30-11-17(12-30)23-19(28)8-9-31(23)25(32)20-13-34-14-29-20/h1-7,10,13-14,17,19,23H,8-9,11-12,28H2
InChIKeyUVTVNBPBMKITRA-UHFFFAOYSA-N
MW506.63 g/mol
LogP4.48
Rot. Bonds4

About [3-amino-2-[1-(3-fluoro-5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone

[3-amino-2-[1-(3-fluoro-5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 123559754) has the molecular formula C26H23FN4O2S2 and a molecular weight of 506.63 g/mol. Its IUPAC name is [3-amino-2-[1-(3-fluoro-5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[3-amino-2-[1-(3-fluoro-5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID123559754
Molecular FormulaC26H23FN4O2S2
Molecular Weight506.63 g/mol
Exact Mass506.12
IUPAC Name[3-amino-2-[1-(3-fluoro-5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
SMILESNC1CCN(C(=O)c2cscn2)C1C1CN(C(=O)c2sc3ccc(-c4ccccc4)cc3c2F)C1
InChIInChI=1S/C26H23FN4O2S2/c27-22-18-10-16(15-4-2-1-3-5-15)6-7-21(18)35-24(22)26(33)30-11-17(12-30)23-19(28)8-9-31(23)25(32)20-13-34-14-29-20/h1-7,10,13-14,17,19,23H,8-9,11-12,28H2
InChIKeyUVTVNBPBMKITRA-UHFFFAOYSA-N
XLogP4.48
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-[[1-[3-fluoro-6-[4-(trifluoromethyl)phenyl]-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 67287786
[3-(4-phenyltriazol-1-yl)azetidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 75473408
3-phenyl-1-[5-(1,3-thiazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-one
CID 131646389
[3-phenyl-5-(trifluoromethyl)phenyl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840649
[(3aR,6aS)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
CID 97386153
[3-[[1-[5-(4-fluorophenyl)-3-methyl-1-benzothiophene-2-carbonyl]azetidin-3-yl]amino]pyrrolidin-1-yl]-phenylmethanone
CID 67518227
(2-fluorophenyl)-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone
CID 110646109
1-(1,3-thiazole-4-carbonyl)piperidine-3-carboxylic acid
CID 63023722
[(3aR,6aS)-1-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone
CID 97459136
(3,5-dimethylpiperidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 63038082
(3-phenyl-1H-indol-6-yl)-[3-[[(3S)-1-(1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]amino]azetidin-1-yl]methanone
CID 67289595
[4-[1-[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]azetidin-3-yl]-2-(trifluoromethyl)piperazin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 90339812

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-[1-(3-fluoro-5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [3-amino-2-[1-(3-fluoro-5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone (CID 123559754) is [3-amino-2-[1-(3-fluoro-5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [3-amino-2-[1-(3-fluoro-5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [3-amino-2-[1-(3-fluoro-5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone is NC1CCN(C(=O)c2cscn2)C1C1CN(C(=O)c2sc3ccc(-c4ccccc4)cc3c2F)C1.
What is the InChIKey of [3-amino-2-[1-(3-fluoro-5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is UVTVNBPBMKITRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O2S2/c27-22-18-10-16(15-4-2-1-3-5-15)6-7-21(18)35-24(22)26(33)30-11-17(12-30)23-19(28)8-9-31(23)25(32)20-13-34-14-29-20/h1-7,10,13-14,17,19,23H,8-9,11-12,28H2.
What are the key properties of [3-amino-2-[1-(3-fluoro-5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?
[3-amino-2-[1-(3-fluoro-5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 506.63 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-[1-(3-fluoro-5-phenyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 123559754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).