1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-6-oxopyridine-3-carboxamide

C22H21FN4O3S — CID 92634566

IUPAC1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-6-oxopyridine-3-carboxamide
SMILESC[C@@H]1CCc2nc(NC(=O)c3ccc(=O)n(CC(=O)Nc4ccc(F)cc4)c3)sc2C1
InChIInChI=1S/C22H21FN4O3S/c1-13-2-8-17-18(10-13)31-22(25-17)26-21(30)14-3-9-20(29)27(11-14)12-19(28)24-16-6-4-15(23)5-7-16/h3-7,9,11,13H,2,8,10,12H2,1H3,(H,24,28)(H,25,26,30)/t13-/m1/s1
InChIKeyMHRPWOMTXBRGJW-CYBMUJFWSA-N
MW440.50 g/mol
LogP3.46
Rot. Bonds5

About 1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-6-oxopyridine-3-carboxamide

1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-6-oxopyridine-3-carboxamide (PubChem CID 92634566) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-6-oxopyridine-3-carboxamide
PubChem CID92634566
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-6-oxopyridine-3-carboxamide
SMILESC[C@@H]1CCc2nc(NC(=O)c3ccc(=O)n(CC(=O)Nc4ccc(F)cc4)c3)sc2C1
InChIInChI=1S/C22H21FN4O3S/c1-13-2-8-17-18(10-13)31-22(25-17)26-21(30)14-3-9-20(29)27(11-14)12-19(28)24-16-6-4-15(23)5-7-16/h3-7,9,11,13H,2,8,10,12H2,1H3,(H,24,28)(H,25,26,30)/t13-/m1/s1
InChIKeyMHRPWOMTXBRGJW-CYBMUJFWSA-N
XLogP3.46
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 3621249
N-(4-fluorophenyl)-1-[2-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-oxopyridine-3-carboxamide
CID 92635474
2-(4-fluorophenyl)-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 7597148
4-bromo-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 7064945
4-tert-butyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 739433
4-(diethylamino)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 6936066
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5132842
2-(4-fluorophenoxy)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 17010819
2,4-difluoro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 43027585
4-cyano-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 43027587
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 17469606
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 4690337

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-6-oxopyridine-3-carboxamide?
The IUPAC name of 1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-6-oxopyridine-3-carboxamide (CID 92634566) is 1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-6-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-6-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-6-oxopyridine-3-carboxamide is C[C@@H]1CCc2nc(NC(=O)c3ccc(=O)n(CC(=O)Nc4ccc(F)cc4)c3)sc2C1.
What is the InChIKey of 1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-6-oxopyridine-3-carboxamide?
The InChIKey is MHRPWOMTXBRGJW-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-13-2-8-17-18(10-13)31-22(25-17)26-21(30)14-3-9-20(29)27(11-14)12-19(28)24-16-6-4-15(23)5-7-16/h3-7,9,11,13H,2,8,10,12H2,1H3,(H,24,28)(H,25,26,30)/t13-/m1/s1.
What are the key properties of 1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-6-oxopyridine-3-carboxamide?
1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-6-oxopyridine-3-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluoroanilino)-2-oxoethyl]-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 92634566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).