2-[2-[1-tert-butyl-5-(3-phenoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide

C30H34N4O3S — CID 71250771

IUPAC2-[2-[1-tert-butyl-5-(3-phenoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide
SMILESCC(C)(C)n1ncc(-c2nc(CC(=O)NCC3CCOCC3)cs2)c1-c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C30H34N4O3S/c1-30(2,3)34-28(22-8-7-11-25(16-22)37-24-9-5-4-6-10-24)26(19-32-34)29-33-23(20-38-29)17-27(35)31-18-21-12-14-36-15-13-21/h4-11,16,19-21H,12-15,17-18H2,1-3H3,(H,31,35)
InChIKeyYGSPBHOYMZHXTI-UHFFFAOYSA-N
MW530.69 g/mol
LogP6.31
Rot. Bonds8

About 2-[2-[1-tert-butyl-5-(3-phenoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide

2-[2-[1-tert-butyl-5-(3-phenoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide (PubChem CID 71250771) has the molecular formula C30H34N4O3S and a molecular weight of 530.69 g/mol. Its IUPAC name is 2-[2-[1-tert-butyl-5-(3-phenoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-[1-tert-butyl-5-(3-phenoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide
PubChem CID71250771
Molecular FormulaC30H34N4O3S
Molecular Weight530.69 g/mol
Exact Mass530.24
IUPAC Name2-[2-[1-tert-butyl-5-(3-phenoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide
SMILESCC(C)(C)n1ncc(-c2nc(CC(=O)NCC3CCOCC3)cs2)c1-c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C30H34N4O3S/c1-30(2,3)34-28(22-8-7-11-25(16-22)37-24-9-5-4-6-10-24)26(19-32-34)29-33-23(20-38-29)17-27(35)31-18-21-12-14-36-15-13-21/h4-11,16,19-21H,12-15,17-18H2,1-3H3,(H,31,35)
InChIKeyYGSPBHOYMZHXTI-UHFFFAOYSA-N
XLogP6.31
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-tert-butyl-5-(3-phenoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?
The IUPAC name of 2-[2-[1-tert-butyl-5-(3-phenoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide (CID 71250771) is 2-[2-[1-tert-butyl-5-(3-phenoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-[1-tert-butyl-5-(3-phenoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?
The canonical SMILES for 2-[2-[1-tert-butyl-5-(3-phenoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide is CC(C)(C)n1ncc(-c2nc(CC(=O)NCC3CCOCC3)cs2)c1-c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-[2-[1-tert-butyl-5-(3-phenoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?
The InChIKey is YGSPBHOYMZHXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3S/c1-30(2,3)34-28(22-8-7-11-25(16-22)37-24-9-5-4-6-10-24)26(19-32-34)29-33-23(20-38-29)17-27(35)31-18-21-12-14-36-15-13-21/h4-11,16,19-21H,12-15,17-18H2,1-3H3,(H,31,35).
What are the key properties of 2-[2-[1-tert-butyl-5-(3-phenoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide?
2-[2-[1-tert-butyl-5-(3-phenoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide has a molecular weight of 530.69 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-tert-butyl-5-(3-phenoxyphenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-(oxan-4-ylmethyl)acetamide is sourced from PubChem (CID 71250771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).