3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid

C26H28FN3O4S2 — CID 25027067

IUPAC3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESCC(C)N(C(=O)C1CCC(C)(F)CC1)c1cc(-c2ccc(NC(=O)c3cscn3)cc2)sc1C(=O)O
InChIInChI=1S/C26H28FN3O4S2/c1-15(2)30(24(32)17-8-10-26(3,27)11-9-17)20-12-21(36-22(20)25(33)34)16-4-6-18(7-5-16)29-23(31)19-13-35-14-28-19/h4-7,12-15,17H,8-11H2,1-3H3,(H,29,31)(H,33,34)
InChIKeyAOIACHSJICALKR-UHFFFAOYSA-N
MW529.66 g/mol
LogP6.48
Rot. Bonds7

About 3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid

3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid (PubChem CID 25027067) has the molecular formula C26H28FN3O4S2 and a molecular weight of 529.66 g/mol. Its IUPAC name is 3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
PubChem CID25027067
Molecular FormulaC26H28FN3O4S2
Molecular Weight529.66 g/mol
Exact Mass529.15
IUPAC Name3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESCC(C)N(C(=O)C1CCC(C)(F)CC1)c1cc(-c2ccc(NC(=O)c3cscn3)cc2)sc1C(=O)O
InChIInChI=1S/C26H28FN3O4S2/c1-15(2)30(24(32)17-8-10-26(3,27)11-9-17)20-12-21(36-22(20)25(33)34)16-4-6-18(7-5-16)29-23(31)19-13-35-14-28-19/h4-7,12-15,17H,8-11H2,1-3H3,(H,29,31)(H,33,34)
InChIKeyAOIACHSJICALKR-UHFFFAOYSA-N
XLogP6.48
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid (CID 25027067) is 3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid is CC(C)N(C(=O)C1CCC(C)(F)CC1)c1cc(-c2ccc(NC(=O)c3cscn3)cc2)sc1C(=O)O.
What is the InChIKey of 3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The InChIKey is AOIACHSJICALKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S2/c1-15(2)30(24(32)17-8-10-26(3,27)11-9-17)20-12-21(36-22(20)25(33)34)16-4-6-18(7-5-16)29-23(31)19-13-35-14-28-19/h4-7,12-15,17H,8-11H2,1-3H3,(H,29,31)(H,33,34).
What are the key properties of 3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid?
3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid has a molecular weight of 529.66 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-4-carbonylamino)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 25027067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).