3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(1,3-thiazole-4-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid

C25H28N4O4S2 — CID 25026680

IUPAC3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(1,3-thiazole-4-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4cscn4)nc3)sc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C25H28N4O4S2/c1-14(2)29(24(31)16-6-4-15(3)5-7-16)19-10-20(35-22(19)25(32)33)17-8-9-21(26-11-17)28-23(30)18-12-34-13-27-18/h8-16H,4-7H2,1-3H3,(H,32,33)(H,26,28,30)
InChIKeyHUAFGXWPKBJYCR-UHFFFAOYSA-N
MW512.66 g/mol
LogP5.78
Rot. Bonds7

About 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(1,3-thiazole-4-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid

3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(1,3-thiazole-4-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid (PubChem CID 25026680) has the molecular formula C25H28N4O4S2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(1,3-thiazole-4-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(1,3-thiazole-4-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid
PubChem CID25026680
Molecular FormulaC25H28N4O4S2
Molecular Weight512.66 g/mol
Exact Mass512.16
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(1,3-thiazole-4-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4cscn4)nc3)sc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C25H28N4O4S2/c1-14(2)29(24(31)16-6-4-15(3)5-7-16)19-10-20(35-22(19)25(32)33)17-8-9-21(26-11-17)28-23(30)18-12-34-13-27-18/h8-16H,4-7H2,1-3H3,(H,32,33)(H,26,28,30)
InChIKeyHUAFGXWPKBJYCR-UHFFFAOYSA-N
XLogP5.78
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(1,3-thiazole-4-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(1,3-thiazole-4-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid (CID 25026680) is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(1,3-thiazole-4-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(1,3-thiazole-4-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(1,3-thiazole-4-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4cscn4)nc3)sc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(1,3-thiazole-4-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid?
The InChIKey is HUAFGXWPKBJYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S2/c1-14(2)29(24(31)16-6-4-15(3)5-7-16)19-10-20(35-22(19)25(32)33)17-8-9-21(26-11-17)28-23(30)18-12-34-13-27-18/h8-16H,4-7H2,1-3H3,(H,32,33)(H,26,28,30).
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(1,3-thiazole-4-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid?
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(1,3-thiazole-4-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid has a molecular weight of 512.66 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[6-(1,3-thiazole-4-carbonylamino)-3-pyridinyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 25026680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).