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

C23H26N4O3S — CID 146501159

IUPAC3-methyl-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2C)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C23H26N4O3S/c1-15-10-20(21(28)25-19-7-6-17(22(29)30)11-16(19)2)27(12-15)13-18-14-31-23(24-18)26-8-4-3-5-9-26/h6-7,10-12,14H,3-5,8-9,13H2,1-2H3,(H,25,28)(H,29,30)
InChIKeyMCVNSJLQBIYYED-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.55
Rot. Bonds6

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

3-methyl-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 146501159) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-methyl-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
PubChem CID146501159
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name3-methyl-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(C(=O)O)cc2C)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C23H26N4O3S/c1-15-10-20(21(28)25-19-7-6-17(22(29)30)11-16(19)2)27(12-15)13-18-14-31-23(24-18)26-8-4-3-5-9-26/h6-7,10-12,14H,3-5,8-9,13H2,1-2H3,(H,25,28)(H,29,30)
InChIKeyMCVNSJLQBIYYED-UHFFFAOYSA-N
XLogP4.55
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 3-methyl-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (CID 146501159) is 3-methyl-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-methyl-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-methyl-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is Cc1cc(C(=O)Nc2ccc(C(=O)O)cc2C)n(Cc2csc(N3CCCCC3)n2)c1.
What is the InChIKey of 3-methyl-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The InChIKey is MCVNSJLQBIYYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-15-10-20(21(28)25-19-7-6-17(22(29)30)11-16(19)2)27(12-15)13-18-14-31-23(24-18)26-8-4-3-5-9-26/h6-7,10-12,14H,3-5,8-9,13H2,1-2H3,(H,25,28)(H,29,30).
What are the key properties of 3-methyl-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
3-methyl-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid has a molecular weight of 438.55 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 146501159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).