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

C22H24N4O3S — CID 142463576

IUPAC3-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2cccc(C(=O)O)c2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C22H24N4O3S/c1-15-10-19(20(27)23-17-7-5-6-16(11-17)21(28)29)26(12-15)13-18-14-30-22(24-18)25-8-3-2-4-9-25/h5-7,10-12,14H,2-4,8-9,13H2,1H3,(H,23,27)(H,28,29)
InChIKeyFLSLQRHKMBTMOZ-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.24
Rot. Bonds6

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

3-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 142463576) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 3-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
PubChem CID142463576
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name3-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESCc1cc(C(=O)Nc2cccc(C(=O)O)c2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C22H24N4O3S/c1-15-10-19(20(27)23-17-7-5-6-16(11-17)21(28)29)26(12-15)13-18-14-30-22(24-18)25-8-3-2-4-9-25/h5-7,10-12,14H,2-4,8-9,13H2,1H3,(H,23,27)(H,28,29)
InChIKeyFLSLQRHKMBTMOZ-UHFFFAOYSA-N
XLogP4.24
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (CID 142463576) is 3-[[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-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is Cc1cc(C(=O)Nc2cccc(C(=O)O)c2)n(Cc2csc(N3CCCCC3)n2)c1.
What is the InChIKey of 3-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The InChIKey is FLSLQRHKMBTMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-15-10-19(20(27)23-17-7-5-6-16(11-17)21(28)29)26(12-15)13-18-14-30-22(24-18)25-8-3-2-4-9-25/h5-7,10-12,14H,2-4,8-9,13H2,1H3,(H,23,27)(H,28,29).
What are the key properties of 3-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
3-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid has a molecular weight of 424.53 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 142463576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).