1-cyclopentyl-3-[5-[2-(4-propan-2-ylsulfonylphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea

C23H30N4O4S2 — CID 71788159

IUPAC1-cyclopentyl-3-[5-[2-(4-propan-2-ylsulfonylphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N2CCc3nc(NC(=O)NC4CCCC4)sc3C2)cc1
InChIInChI=1S/C23H30N4O4S2/c1-15(2)33(30,31)18-9-7-16(8-10-18)13-21(28)27-12-11-19-20(14-27)32-23(25-19)26-22(29)24-17-5-3-4-6-17/h7-10,15,17H,3-6,11-14H2,1-2H3,(H2,24,25,26,29)
InChIKeyXOZAUSZTGRKHLI-UHFFFAOYSA-N
MW490.65 g/mol
LogP3.52
Rot. Bonds6

About 1-cyclopentyl-3-[5-[2-(4-propan-2-ylsulfonylphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea

1-cyclopentyl-3-[5-[2-(4-propan-2-ylsulfonylphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea (PubChem CID 71788159) has the molecular formula C23H30N4O4S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 1-cyclopentyl-3-[5-[2-(4-propan-2-ylsulfonylphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea.

Molecular Properties

Compound Name1-cyclopentyl-3-[5-[2-(4-propan-2-ylsulfonylphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
PubChem CID71788159
Molecular FormulaC23H30N4O4S2
Molecular Weight490.65 g/mol
Exact Mass490.17
IUPAC Name1-cyclopentyl-3-[5-[2-(4-propan-2-ylsulfonylphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N2CCc3nc(NC(=O)NC4CCCC4)sc3C2)cc1
InChIInChI=1S/C23H30N4O4S2/c1-15(2)33(30,31)18-9-7-16(8-10-18)13-21(28)27-12-11-19-20(14-27)32-23(25-19)26-22(29)24-17-5-3-4-6-17/h7-10,15,17H,3-6,11-14H2,1-2H3,(H2,24,25,26,29)
InChIKeyXOZAUSZTGRKHLI-UHFFFAOYSA-N
XLogP3.52
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-N-[4-methyl-5-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 70695189
2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[4-(trifluoromethyl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide
CID 87056362
2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide
CID 87056363
2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide
CID 87056366
2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide
CID 145713301
2-(4-ethylsulfonylphenyl)-N-[(4S)-5-[(4-fluorophenyl)methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide
CID 145713307
N-[(4S)-5-[[4-(difluoromethyl)cyclohexyl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 145713317
2-(4-ethylsulfonylphenyl)-N-[(4S)-5-[[(6R)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide
CID 145713318
2-(4-ethylsulfonylphenyl)-N-[(4S)-5-[[(6S)-1-methyl-6-(trifluoromethyl)piperidin-3-yl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide
CID 145713319
2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide
CID 145713322
2-(4-ethylsulfonylphenyl)-N-[(4S)-4-propan-2-yl-5-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]acetamide
CID 145713323
N-[(4S)-5-[[4-(difluoromethyl)phenyl]methyl]-4-propan-2-yl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 145713343

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[5-[2-(4-propan-2-ylsulfonylphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea?
The IUPAC name of 1-cyclopentyl-3-[5-[2-(4-propan-2-ylsulfonylphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea (CID 71788159) is 1-cyclopentyl-3-[5-[2-(4-propan-2-ylsulfonylphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea.
What is the SMILES notation for 1-cyclopentyl-3-[5-[2-(4-propan-2-ylsulfonylphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea?
The canonical SMILES for 1-cyclopentyl-3-[5-[2-(4-propan-2-ylsulfonylphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea is CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCc3nc(NC(=O)NC4CCCC4)sc3C2)cc1.
What is the InChIKey of 1-cyclopentyl-3-[5-[2-(4-propan-2-ylsulfonylphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea?
The InChIKey is XOZAUSZTGRKHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S2/c1-15(2)33(30,31)18-9-7-16(8-10-18)13-21(28)27-12-11-19-20(14-27)32-23(25-19)26-22(29)24-17-5-3-4-6-17/h7-10,15,17H,3-6,11-14H2,1-2H3,(H2,24,25,26,29).
What are the key properties of 1-cyclopentyl-3-[5-[2-(4-propan-2-ylsulfonylphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea?
1-cyclopentyl-3-[5-[2-(4-propan-2-ylsulfonylphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea has a molecular weight of 490.65 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[5-[2-(4-propan-2-ylsulfonylphenyl)acetyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea is sourced from PubChem (CID 71788159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).