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

C26H29N3O4S2 — CID 25025090

IUPAC3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-5-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4cncs4)cc3)sc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C26H29N3O4S2/c1-15(2)29(25(31)18-6-4-16(3)5-7-18)20-12-21(35-23(20)26(32)33)17-8-10-19(11-9-17)28-24(30)22-13-27-14-34-22/h8-16,18H,4-7H2,1-3H3,(H,28,30)(H,32,33)
InChIKeyDOSPHNWAHVTYFH-UHFFFAOYSA-N
MW511.67 g/mol
LogP6.39
Rot. Bonds7

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

3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-5-carbonylamino)phenyl]thiophene-2-carboxylic acid (PubChem CID 25025090) has the molecular formula C26H29N3O4S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-5-carbonylamino)phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-5-carbonylamino)phenyl]thiophene-2-carboxylic acid
PubChem CID25025090
Molecular FormulaC26H29N3O4S2
Molecular Weight511.67 g/mol
Exact Mass511.16
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-5-carbonylamino)phenyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4cncs4)cc3)sc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C26H29N3O4S2/c1-15(2)29(25(31)18-6-4-16(3)5-7-18)20-12-21(35-23(20)26(32)33)17-8-10-19(11-9-17)28-24(30)22-13-27-14-34-22/h8-16,18H,4-7H2,1-3H3,(H,28,30)(H,32,33)
InChIKeyDOSPHNWAHVTYFH-UHFFFAOYSA-N
XLogP6.39
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-5-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-5-carbonylamino)phenyl]thiophene-2-carboxylic acid (CID 25025090) is 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-5-carbonylamino)phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-5-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-5-carbonylamino)phenyl]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(-c3ccc(NC(=O)c4cncs4)cc3)sc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-5-carbonylamino)phenyl]thiophene-2-carboxylic acid?
The InChIKey is DOSPHNWAHVTYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S2/c1-15(2)29(25(31)18-6-4-16(3)5-7-18)20-12-21(35-23(20)26(32)33)17-8-10-19(11-9-17)28-24(30)22-13-27-14-34-22/h8-16,18H,4-7H2,1-3H3,(H,28,30)(H,32,33).
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-5-carbonylamino)phenyl]thiophene-2-carboxylic acid?
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-5-carbonylamino)phenyl]thiophene-2-carboxylic acid has a molecular weight of 511.67 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[4-(1,3-thiazole-5-carbonylamino)phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 25025090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).