2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]butanoic acid

C30H28N4O3S — CID 70124664

IUPAC2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]butanoic acid
SMILESCCC(C(=O)O)c1cn(Cc2ccc(OCc3nc(-c4ccccc4)sc3C)nc2)nc1-c1ccccc1
InChIInChI=1S/C30H28N4O3S/c1-3-24(30(35)36)25-18-34(33-28(25)22-10-6-4-7-11-22)17-21-14-15-27(31-16-21)37-19-26-20(2)38-29(32-26)23-12-8-5-9-13-23/h4-16,18,24H,3,17,19H2,1-2H3,(H,35,36)
InChIKeyKBXHXCBRXLQFSF-UHFFFAOYSA-N
MW524.65 g/mol
LogP6.58
Rot. Bonds10

About 2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]butanoic acid

2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]butanoic acid (PubChem CID 70124664) has the molecular formula C30H28N4O3S and a molecular weight of 524.65 g/mol. Its IUPAC name is 2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]butanoic acid.

Molecular Properties

Compound Name2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]butanoic acid
PubChem CID70124664
Molecular FormulaC30H28N4O3S
Molecular Weight524.65 g/mol
Exact Mass524.19
IUPAC Name2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]butanoic acid
SMILESCCC(C(=O)O)c1cn(Cc2ccc(OCc3nc(-c4ccccc4)sc3C)nc2)nc1-c1ccccc1
InChIInChI=1S/C30H28N4O3S/c1-3-24(30(35)36)25-18-34(33-28(25)22-10-6-4-7-11-22)17-21-14-15-27(31-16-21)37-19-26-20(2)38-29(32-26)23-12-8-5-9-13-23/h4-16,18,24H,3,17,19H2,1-2H3,(H,35,36)
InChIKeyKBXHXCBRXLQFSF-UHFFFAOYSA-N
XLogP6.58
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.65
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]butanoic acid?
The IUPAC name of 2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]butanoic acid (CID 70124664) is 2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]butanoic acid.
What is the SMILES notation for 2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]butanoic acid?
The canonical SMILES for 2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]butanoic acid is CCC(C(=O)O)c1cn(Cc2ccc(OCc3nc(-c4ccccc4)sc3C)nc2)nc1-c1ccccc1.
What is the InChIKey of 2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]butanoic acid?
The InChIKey is KBXHXCBRXLQFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O3S/c1-3-24(30(35)36)25-18-34(33-28(25)22-10-6-4-7-11-22)17-21-14-15-27(31-16-21)37-19-26-20(2)38-29(32-26)23-12-8-5-9-13-23/h4-16,18,24H,3,17,19H2,1-2H3,(H,35,36).
What are the key properties of 2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]butanoic acid?
2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]butanoic acid has a molecular weight of 524.65 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-[(5-methyl-2-phenyl-1,3-thiazol-4-yl)methoxy]-3-pyridinyl]methyl]-3-phenylpyrazol-4-yl]butanoic acid is sourced from PubChem (CID 70124664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).