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

C22H21FN4O3S — CID 92635474

IUPACN-(4-fluorophenyl)-1-[2-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-oxopyridine-3-carboxamide
SMILESC[C@@H]1CCc2nc(NC(=O)Cn3cccc(C(=O)Nc4ccc(F)cc4)c3=O)sc2C1
InChIInChI=1S/C22H21FN4O3S/c1-13-4-9-17-18(11-13)31-22(25-17)26-19(28)12-27-10-2-3-16(21(27)30)20(29)24-15-7-5-14(23)6-8-15/h2-3,5-8,10,13H,4,9,11-12H2,1H3,(H,24,29)(H,25,26,28)/t13-/m1/s1
InChIKeyYKDPEOSDYDFFDB-CYBMUJFWSA-N
MW440.50 g/mol
LogP3.46
Rot. Bonds5

About 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

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 (PubChem CID 92635474) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(4-fluorophenyl)-1-[2-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-oxopyridine-3-carboxamide
PubChem CID92635474
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC NameN-(4-fluorophenyl)-1-[2-[[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]-2-oxopyridine-3-carboxamide
SMILESC[C@@H]1CCc2nc(NC(=O)Cn3cccc(C(=O)Nc4ccc(F)cc4)c3=O)sc2C1
InChIInChI=1S/C22H21FN4O3S/c1-13-4-9-17-18(11-13)31-22(25-17)26-19(28)12-27-10-2-3-16(21(27)30)20(29)24-15-7-5-14(23)6-8-15/h2-3,5-8,10,13H,4,9,11-12H2,1H3,(H,24,29)(H,25,26,28)/t13-/m1/s1
InChIKeyYKDPEOSDYDFFDB-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

Analyze 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 with MolForge

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Related Compounds

N-(4-fluorophenyl)-2-oxo-1-[2-oxo-2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylamino)ethyl]pyridine-3-carboxamide
CID 92635131
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
2-(4-fluorophenyl)-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 7597148
4-fluoro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 3621249
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
N-(4-fluorophenyl)-2-(9-methyl-1-oxo-7,8,9,10-tetrahydropyrazino[1,2-b]indazol-2-yl)acetamide
CID 91890183
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-[1-[2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl]pyrazol-4-yl]pyridine-2-carboxamide
CID 92634727
N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetamide
CID 39965422
1-(3-fluorophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 56725378
2-(1H-benzimidazol-2-ylsulfanyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2945619

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CCc2nc(NC(=O)Cn3cccc(C(=O)Nc4ccc(F)cc4)c3=O)sc2C1.
What is the InChIKey of 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?
The InChIKey is YKDPEOSDYDFFDB-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-13-4-9-17-18(11-13)31-22(25-17)26-19(28)12-27-10-2-3-16(21(27)30)20(29)24-15-7-5-14(23)6-8-15/h2-3,5-8,10,13H,4,9,11-12H2,1H3,(H,24,29)(H,25,26,28)/t13-/m1/s1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 92635474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).