3-[[1-[5-[[3-methyl-5-(1,3-thiazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid

C31H28N4O5S — CID 52917495

IUPAC3-[[1-[5-[[3-methyl-5-(1,3-thiazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
SMILESCc1c(C(=O)Nc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3nccs3)cc12
InChIInChI=1S/C31H28N4O5S/c1-19-25-16-21(30-32-11-14-41-30)5-7-26(25)40-28(19)29(36)34-23-6-8-27(33-17-23)35-12-9-20(10-13-35)18-39-24-4-2-3-22(15-24)31(37)38/h2-8,11,14-17,20H,9-10,12-13,18H2,1H3,(H,34,36)(H,37,38)
InChIKeyNQHGCAFLYAAXAW-UHFFFAOYSA-N
MW568.66 g/mol
LogP6.51
Rot. Bonds8

About 3-[[1-[5-[[3-methyl-5-(1,3-thiazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid

3-[[1-[5-[[3-methyl-5-(1,3-thiazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (PubChem CID 52917495) has the molecular formula C31H28N4O5S and a molecular weight of 568.66 g/mol. Its IUPAC name is 3-[[1-[5-[[3-methyl-5-(1,3-thiazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-[[1-[5-[[3-methyl-5-(1,3-thiazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
PubChem CID52917495
Molecular FormulaC31H28N4O5S
Molecular Weight568.66 g/mol
Exact Mass568.18
IUPAC Name3-[[1-[5-[[3-methyl-5-(1,3-thiazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
SMILESCc1c(C(=O)Nc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3nccs3)cc12
InChIInChI=1S/C31H28N4O5S/c1-19-25-16-21(30-32-11-14-41-30)5-7-26(25)40-28(19)29(36)34-23-6-8-27(33-17-23)35-12-9-20(10-13-35)18-39-24-4-2-3-22(15-24)31(37)38/h2-8,11,14-17,20H,9-10,12-13,18H2,1H3,(H,34,36)(H,37,38)
InChIKeyNQHGCAFLYAAXAW-UHFFFAOYSA-N
XLogP6.51
TPSA117.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[5-[[3-methyl-5-(1,3-thiazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The IUPAC name of 3-[[1-[5-[[3-methyl-5-(1,3-thiazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (CID 52917495) is 3-[[1-[5-[[3-methyl-5-(1,3-thiazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid.
What is the SMILES notation for 3-[[1-[5-[[3-methyl-5-(1,3-thiazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The canonical SMILES for 3-[[1-[5-[[3-methyl-5-(1,3-thiazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid is Cc1c(C(=O)Nc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3nccs3)cc12.
What is the InChIKey of 3-[[1-[5-[[3-methyl-5-(1,3-thiazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The InChIKey is NQHGCAFLYAAXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O5S/c1-19-25-16-21(30-32-11-14-41-30)5-7-26(25)40-28(19)29(36)34-23-6-8-27(33-17-23)35-12-9-20(10-13-35)18-39-24-4-2-3-22(15-24)31(37)38/h2-8,11,14-17,20H,9-10,12-13,18H2,1H3,(H,34,36)(H,37,38).
What are the key properties of 3-[[1-[5-[[3-methyl-5-(1,3-thiazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
3-[[1-[5-[[3-methyl-5-(1,3-thiazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid has a molecular weight of 568.66 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[5-[[3-methyl-5-(1,3-thiazol-2-yl)-1-benzofuran-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 52917495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).