3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid

C25H28N4O4S — CID 54760031

IUPAC3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid
SMILESCOc1ccc(-c2ccccc2-c2csc(N(C(=O)C(CC(=O)O)CC(C)C)C3CC3)n2)nn1
InChIInChI=1S/C25H28N4O4S/c1-15(2)12-16(13-23(30)31)24(32)29(17-8-9-17)25-26-21(14-34-25)19-7-5-4-6-18(19)20-10-11-22(33-3)28-27-20/h4-7,10-11,14-17H,8-9,12-13H2,1-3H3,(H,30,31)
InChIKeyZBSVBQVGIJUXPC-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.91
Rot. Bonds10

About 3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid

3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid (PubChem CID 54760031) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid
PubChem CID54760031
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid
SMILESCOc1ccc(-c2ccccc2-c2csc(N(C(=O)C(CC(=O)O)CC(C)C)C3CC3)n2)nn1
InChIInChI=1S/C25H28N4O4S/c1-15(2)12-16(13-23(30)31)24(32)29(17-8-9-17)25-26-21(14-34-25)19-7-5-4-6-18(19)20-10-11-22(33-3)28-27-20/h4-7,10-11,14-17H,8-9,12-13H2,1-3H3,(H,30,31)
InChIKeyZBSVBQVGIJUXPC-UHFFFAOYSA-N
XLogP4.91
TPSA105.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 67210175
3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[5-(2-methoxyethoxy)pyrazin-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 54762024
(3R)-4-[[4-[2-(5-chloro-6-methoxy-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
CID 67209893
3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 67252158
4-[[4-[2-[6-[acetyl(methyl)amino]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
CID 67210284
3-(cyclopentylmethyl)-4-[[4-[2-[6-[cyclopropanecarbonyl(methyl)amino]-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 67210294
3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 67209328
(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 67210019
(3R)-3-benzyl-4-[cyclopropyl-[4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 67392809
(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-[2-[6-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-3-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 67210472
(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 53302678
4-[cyclopropyl-[4-[2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)phenyl]-1,3-thiazol-2-yl]amino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
CID 67210142

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid?
The IUPAC name of 3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid (CID 54760031) is 3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid is COc1ccc(-c2ccccc2-c2csc(N(C(=O)C(CC(=O)O)CC(C)C)C3CC3)n2)nn1.
What is the InChIKey of 3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid?
The InChIKey is ZBSVBQVGIJUXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-15(2)12-16(13-23(30)31)24(32)29(17-8-9-17)25-26-21(14-34-25)19-7-5-4-6-18(19)20-10-11-22(33-3)28-27-20/h4-7,10-11,14-17H,8-9,12-13H2,1-3H3,(H,30,31).
What are the key properties of 3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid?
3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid has a molecular weight of 480.59 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[4-[2-(6-methoxypyridazin-3-yl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-5-methylhexanoic acid is sourced from PubChem (CID 54760031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).