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

C21H23N5O3S — CID 146501180

IUPAC4-[[4-amino-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESNc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C21H23N5O3S/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,1-3,8-9,12,22H2,(H,23,27)(H,28,29)
InChIKeyLBSWMTMOGDKNGE-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.52
Rot. Bonds6

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

4-[[4-amino-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 146501180) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 4-[[4-amino-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-amino-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
PubChem CID146501180
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name4-[[4-amino-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid
SMILESNc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIInChI=1S/C21H23N5O3S/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,1-3,8-9,12,22H2,(H,23,27)(H,28,29)
InChIKeyLBSWMTMOGDKNGE-UHFFFAOYSA-N
XLogP3.52
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[4-amino-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid (CID 146501180) is 4-[[4-amino-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-amino-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[4-amino-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is Nc1cc(C(=O)Nc2ccc(C(=O)O)cc2)n(Cc2csc(N3CCCCC3)n2)c1.
What is the InChIKey of 4-[[4-amino-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
The InChIKey is LBSWMTMOGDKNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/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,1-3,8-9,12,22H2,(H,23,27)(H,28,29).
What are the key properties of 4-[[4-amino-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid?
4-[[4-amino-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid has a molecular weight of 425.51 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-1-[(2-piperidin-1-yl-1,3-thiazol-4-yl)methyl]pyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 146501180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).