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

C21H21ClN4O3S — CID 142463523

IUPAC4-[[4-chloro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc(Cl)cn2Cc2csc(N3CCCCC3)n2)cc1
InChIInChI=1S/C21H21ClN4O3S/c22-15-10-18(19(27)23-16-6-4-14(5-7-16)20(28)29)26(11-15)12-17-13-30-21(24-17)25-8-2-1-3-9-25/h4-7,10-11,13H,1-3,8-9,12H2,(H,23,27)(H,28,29)
InChIKeyOIAHDISJCOQJFO-UHFFFAOYSA-N
MW444.94 g/mol
LogP4.59
Rot. Bonds6

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

4-[[4-chloro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 142463523) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is 4-[[4-chloro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-chloro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
PubChem CID142463523
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC Name4-[[4-chloro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc(Cl)cn2Cc2csc(N3CCCCC3)n2)cc1
InChIInChI=1S/C21H21ClN4O3S/c22-15-10-18(19(27)23-16-6-4-14(5-7-16)20(28)29)26(11-15)12-17-13-30-21(24-17)25-8-2-1-3-9-25/h4-7,10-11,13H,1-3,8-9,12H2,(H,23,27)(H,28,29)
InChIKeyOIAHDISJCOQJFO-UHFFFAOYSA-N
XLogP4.59
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[4-chloro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (CID 142463523) is 4-[[4-chloro-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-chloro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-chloro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2cc(Cl)cn2Cc2csc(N3CCCCC3)n2)cc1.
What is the InChIKey of 4-[[4-chloro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The InChIKey is OIAHDISJCOQJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c22-15-10-18(19(27)23-16-6-4-14(5-7-16)20(28)29)26(11-15)12-17-13-30-21(24-17)25-8-2-1-3-9-25/h4-7,10-11,13H,1-3,8-9,12H2,(H,23,27)(H,28,29).
What are the key properties of 4-[[4-chloro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
4-[[4-chloro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid has a molecular weight of 444.94 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 142463523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).