methyl 2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate

C23H27F2N3O4S — CID 52936142

IUPACmethyl 2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1ncc(-c2ccc(NC(=O)C3CCC(F)(F)CC3)cc2)s1)C(C)C
InChIInChI=1S/C23H27F2N3O4S/c1-13(2)18(22(31)32-3)28-20(30)21-26-12-17(33-21)14-4-6-16(7-5-14)27-19(29)15-8-10-23(24,25)11-9-15/h4-7,12-13,15,18H,8-11H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyWGJGCQUBKBTRIH-UHFFFAOYSA-N
MW479.55 g/mol
LogP4.50
Rot. Bonds7

About methyl 2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate

methyl 2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate (PubChem CID 52936142) has the molecular formula C23H27F2N3O4S and a molecular weight of 479.55 g/mol. Its IUPAC name is methyl 2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
PubChem CID52936142
Molecular FormulaC23H27F2N3O4S
Molecular Weight479.55 g/mol
Exact Mass479.17
IUPAC Namemethyl 2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1ncc(-c2ccc(NC(=O)C3CCC(F)(F)CC3)cc2)s1)C(C)C
InChIInChI=1S/C23H27F2N3O4S/c1-13(2)18(22(31)32-3)28-20(30)21-26-12-17(33-21)14-4-6-16(7-5-14)27-19(29)15-8-10-23(24,25)11-9-15/h4-7,12-13,15,18H,8-11H2,1-3H3,(H,27,29)(H,28,30)
InChIKeyWGJGCQUBKBTRIH-UHFFFAOYSA-N
XLogP4.50
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate (CID 52936142) is methyl 2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1ncc(-c2ccc(NC(=O)C3CCC(F)(F)CC3)cc2)s1)C(C)C.
What is the InChIKey of methyl 2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate?
The InChIKey is WGJGCQUBKBTRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O4S/c1-13(2)18(22(31)32-3)28-20(30)21-26-12-17(33-21)14-4-6-16(7-5-14)27-19(29)15-8-10-23(24,25)11-9-15/h4-7,12-13,15,18H,8-11H2,1-3H3,(H,27,29)(H,28,30).
What are the key properties of methyl 2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate?
methyl 2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate has a molecular weight of 479.55 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 52936142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).