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

C28H28N4O3S — CID 146501172

IUPAC4-[4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]phenyl]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(-c3ccc(C(=O)O)cc3)cc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C28H28N4O3S/c1-19-15-25(32(16-19)17-24-18-36-28(30-24)31-13-3-2-4-14-31)26(33)29-23-11-9-21(10-12-23)20-5-7-22(8-6-20)27(34)35/h5-12,15-16,18H,2-4,13-14,17H2,1H3,(H,29,33)(H,34,35)
InChIKeyKSGQTRGOZMODMQ-UHFFFAOYSA-N
MW500.62 g/mol
LogP5.91
Rot. Bonds7

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

4-[4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]phenyl]benzoic acid (PubChem CID 146501172) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is 4-[4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]phenyl]benzoic acid
PubChem CID146501172
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC Name4-[4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]phenyl]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(-c3ccc(C(=O)O)cc3)cc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C28H28N4O3S/c1-19-15-25(32(16-19)17-24-18-36-28(30-24)31-13-3-2-4-14-31)26(33)29-23-11-9-21(10-12-23)20-5-7-22(8-6-20)27(34)35/h5-12,15-16,18H,2-4,13-14,17H2,1H3,(H,29,33)(H,34,35)
InChIKeyKSGQTRGOZMODMQ-UHFFFAOYSA-N
XLogP5.91
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]phenyl]benzoic acid?
The IUPAC name of 4-[4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]phenyl]benzoic acid (CID 146501172) is 4-[4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]phenyl]benzoic acid is Cc1cc(C(=O)Nc2ccc(-c3ccc(C(=O)O)cc3)cc2)n(Cc2csc(N3CCCCC3)n2)c1.
What is the InChIKey of 4-[4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]phenyl]benzoic acid?
The InChIKey is KSGQTRGOZMODMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-19-15-25(32(16-19)17-24-18-36-28(30-24)31-13-3-2-4-14-31)26(33)29-23-11-9-21(10-12-23)20-5-7-22(8-6-20)27(34)35/h5-12,15-16,18H,2-4,13-14,17H2,1H3,(H,29,33)(H,34,35).
What are the key properties of 4-[4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]phenyl]benzoic acid?
4-[4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]phenyl]benzoic acid has a molecular weight of 500.62 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]phenyl]benzoic acid is sourced from PubChem (CID 146501172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).