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

C23H24N4O4S — CID 142463577

IUPAC4-[[4-acetyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCC(=O)c1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C23H24N4O4S/c1-15(28)17-11-20(21(29)24-18-7-5-16(6-8-18)22(30)31)27(12-17)13-19-14-32-23(25-19)26-9-3-2-4-10-26/h5-8,11-12,14H,2-4,9-10,13H2,1H3,(H,24,29)(H,30,31)
InChIKeyNDYZIXIMAPJNMH-UHFFFAOYSA-N
MW452.54 g/mol
LogP4.14
Rot. Bonds7

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

4-[[4-acetyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 142463577) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 4-[[4-acetyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-acetyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
PubChem CID142463577
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name4-[[4-acetyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCC(=O)c1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C23H24N4O4S/c1-15(28)17-11-20(21(29)24-18-7-5-16(6-8-18)22(30)31)27(12-17)13-19-14-32-23(25-19)26-9-3-2-4-10-26/h5-8,11-12,14H,2-4,9-10,13H2,1H3,(H,24,29)(H,30,31)
InChIKeyNDYZIXIMAPJNMH-UHFFFAOYSA-N
XLogP4.14
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-acetyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[4-acetyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (CID 142463577) is 4-[[4-acetyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-acetyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-acetyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is CC(=O)c1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCC3)n2)c1.
What is the InChIKey of 4-[[4-acetyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The InChIKey is NDYZIXIMAPJNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-15(28)17-11-20(21(29)24-18-7-5-16(6-8-18)22(30)31)27(12-17)13-19-14-32-23(25-19)26-9-3-2-4-10-26/h5-8,11-12,14H,2-4,9-10,13H2,1H3,(H,24,29)(H,30,31).
What are the key properties of 4-[[4-acetyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
4-[[4-acetyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid has a molecular weight of 452.54 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-acetyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 142463577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).