4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid

C23H25N3O3S — CID 146501176

IUPAC4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(C3CCCCC3)n2)c1
InChIInChI=1S/C23H25N3O3S/c1-15-11-20(21(27)24-18-9-7-17(8-10-18)23(28)29)26(12-15)13-19-14-30-22(25-19)16-5-3-2-4-6-16/h7-12,14,16H,2-6,13H2,1H3,(H,24,27)(H,28,29)
InChIKeyPJHOCNCEKHEOID-UHFFFAOYSA-N
MW423.54 g/mol
LogP5.30
Rot. Bonds6

About 4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid

4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 146501176) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is 4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid
PubChem CID146501176
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(C3CCCCC3)n2)c1
InChIInChI=1S/C23H25N3O3S/c1-15-11-20(21(27)24-18-9-7-17(8-10-18)23(28)29)26(12-15)13-19-14-30-22(25-19)16-5-3-2-4-6-16/h7-12,14,16H,2-6,13H2,1H3,(H,24,27)(H,28,29)
InChIKeyPJHOCNCEKHEOID-UHFFFAOYSA-N
XLogP5.30
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.54
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid (CID 146501176) is 4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid is Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(C3CCCCC3)n2)c1.
What is the InChIKey of 4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid?
The InChIKey is PJHOCNCEKHEOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-15-11-20(21(27)24-18-9-7-17(8-10-18)23(28)29)26(12-15)13-19-14-30-22(25-19)16-5-3-2-4-6-16/h7-12,14,16H,2-6,13H2,1H3,(H,24,27)(H,28,29).
What are the key properties of 4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid?
4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid has a molecular weight of 423.54 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 146501176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).