N-benzyl-2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-propylacetamide

C28H31FN4OS — CID 90184596

IUPACN-benzyl-2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-propylacetamide
SMILESCCCN(Cc1ccccc1)C(=O)Cc1csc(-c2cnn(C(C)(C)C)c2-c2ccc(F)cc2)n1
InChIInChI=1S/C28H31FN4OS/c1-5-15-32(18-20-9-7-6-8-10-20)25(34)16-23-19-35-27(31-23)24-17-30-33(28(2,3)4)26(24)21-11-13-22(29)14-12-21/h6-14,17,19H,5,15-16,18H2,1-4H3
InChIKeyCRBDXNRNTLILNM-UHFFFAOYSA-N
MW490.65 g/mol
LogP6.55
Rot. Bonds8

About N-benzyl-2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-propylacetamide

N-benzyl-2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-propylacetamide (PubChem CID 90184596) has the molecular formula C28H31FN4OS and a molecular weight of 490.65 g/mol. Its IUPAC name is N-benzyl-2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-propylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-propylacetamide
PubChem CID90184596
Molecular FormulaC28H31FN4OS
Molecular Weight490.65 g/mol
Exact Mass490.22
IUPAC NameN-benzyl-2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-propylacetamide
SMILESCCCN(Cc1ccccc1)C(=O)Cc1csc(-c2cnn(C(C)(C)C)c2-c2ccc(F)cc2)n1
InChIInChI=1S/C28H31FN4OS/c1-5-15-32(18-20-9-7-6-8-10-20)25(34)16-23-19-35-27(31-23)24-17-30-33(28(2,3)4)26(24)21-11-13-22(29)14-12-21/h6-14,17,19H,5,15-16,18H2,1-4H3
InChIKeyCRBDXNRNTLILNM-UHFFFAOYSA-N
XLogP6.55
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-propylacetamide?
The IUPAC name of N-benzyl-2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-propylacetamide (CID 90184596) is N-benzyl-2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-propylacetamide.
What is the SMILES notation for N-benzyl-2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-propylacetamide?
The canonical SMILES for N-benzyl-2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-propylacetamide is CCCN(Cc1ccccc1)C(=O)Cc1csc(-c2cnn(C(C)(C)C)c2-c2ccc(F)cc2)n1.
What is the InChIKey of N-benzyl-2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-propylacetamide?
The InChIKey is CRBDXNRNTLILNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4OS/c1-5-15-32(18-20-9-7-6-8-10-20)25(34)16-23-19-35-27(31-23)24-17-30-33(28(2,3)4)26(24)21-11-13-22(29)14-12-21/h6-14,17,19H,5,15-16,18H2,1-4H3.
What are the key properties of N-benzyl-2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-propylacetamide?
N-benzyl-2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-propylacetamide has a molecular weight of 490.65 g/mol, XLogP of 6.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-[1-tert-butyl-5-(4-fluorophenyl)pyrazol-4-yl]-1,3-thiazol-4-yl]-N-propylacetamide is sourced from PubChem (CID 90184596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).