6-(3-fluoro-4-methoxybenzoyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide

C24H24FN3O3S — CID 45170481

IUPAC6-(3-fluoro-4-methoxybenzoyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCOc1ccc(C(=O)N2CCC3(CC2)CC3C(=O)Nc2ccc3sc(C)nc3c2)cc1F
InChIInChI=1S/C24H24FN3O3S/c1-14-26-19-12-16(4-6-21(19)32-14)27-22(29)17-13-24(17)7-9-28(10-8-24)23(30)15-3-5-20(31-2)18(25)11-15/h3-6,11-12,17H,7-10,13H2,1-2H3,(H,27,29)
InChIKeyDTBUTXSHYFLWKY-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.63
Rot. Bonds4

About 6-(3-fluoro-4-methoxybenzoyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide

6-(3-fluoro-4-methoxybenzoyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 45170481) has the molecular formula C24H24FN3O3S and a molecular weight of 453.54 g/mol. Its IUPAC name is 6-(3-fluoro-4-methoxybenzoyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name6-(3-fluoro-4-methoxybenzoyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID45170481
Molecular FormulaC24H24FN3O3S
Molecular Weight453.54 g/mol
Exact Mass453.15
IUPAC Name6-(3-fluoro-4-methoxybenzoyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCOc1ccc(C(=O)N2CCC3(CC2)CC3C(=O)Nc2ccc3sc(C)nc3c2)cc1F
InChIInChI=1S/C24H24FN3O3S/c1-14-26-19-12-16(4-6-21(19)32-14)27-22(29)17-13-24(17)7-9-28(10-8-24)23(30)15-3-5-20(31-2)18(25)11-15/h3-6,11-12,17H,7-10,13H2,1-2H3,(H,27,29)
InChIKeyDTBUTXSHYFLWKY-UHFFFAOYSA-N
XLogP4.63
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-(1-phenylpyrazole-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42191799
N-(2-methyl-1,3-benzothiazol-5-yl)-6-(3-methylbut-2-enyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126462135
(2R)-N-(3,4-difluorophenyl)-6-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42246673
6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45192877
6-(1,3-benzodioxol-5-ylmethyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45165890
(2S)-6-(1,3-benzothiazol-2-ylmethyl)-N-(3-chloro-4-methoxyphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42399151
3-fluoro-4-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide
CID 11301035
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 107160164
1-(3,5-dimethoxybenzoyl)-N-(3-fluoro-4-methoxyphenyl)piperidine-4-carboxamide
CID 55797447
N-(2-methyl-1,3-benzothiazol-5-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)azetidine-3-carboxamide
CID 90511577
(2R)-N-(3-chloro-4-methoxyphenyl)-6-[(E)-3-(2,3-difluorophenyl)prop-2-enoyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42248164

Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-methoxybenzoyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of 6-(3-fluoro-4-methoxybenzoyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide (CID 45170481) is 6-(3-fluoro-4-methoxybenzoyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for 6-(3-fluoro-4-methoxybenzoyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for 6-(3-fluoro-4-methoxybenzoyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide is COc1ccc(C(=O)N2CCC3(CC2)CC3C(=O)Nc2ccc3sc(C)nc3c2)cc1F.
What is the InChIKey of 6-(3-fluoro-4-methoxybenzoyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is DTBUTXSHYFLWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3S/c1-14-26-19-12-16(4-6-21(19)32-14)27-22(29)17-13-24(17)7-9-28(10-8-24)23(30)15-3-5-20(31-2)18(25)11-15/h3-6,11-12,17H,7-10,13H2,1-2H3,(H,27,29).
What are the key properties of 6-(3-fluoro-4-methoxybenzoyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide?
6-(3-fluoro-4-methoxybenzoyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 453.54 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-methoxybenzoyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 45170481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).