N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide

C28H28Cl2N4O3S — CID 1060744

IUPACN-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide
SMILESCC(C)(C)c1cc(NC(=O)CN(Cc2ccco2)C(=O)CSc2ccccc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C28H28Cl2N4O3S/c1-28(2,3)24-15-25(34(32-24)19-11-12-22(29)23(30)14-19)31-26(35)17-33(16-20-8-7-13-37-20)27(36)18-38-21-9-5-4-6-10-21/h4-15H,16-18H2,1-3H3,(H,31,35)
InChIKeyUETURKBABLUWFO-UHFFFAOYSA-N
MW571.53 g/mol
LogP6.83
Rot. Bonds9

About N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide

N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide (PubChem CID 1060744) has the molecular formula C28H28Cl2N4O3S and a molecular weight of 571.53 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide
PubChem CID1060744
Molecular FormulaC28H28Cl2N4O3S
Molecular Weight571.53 g/mol
Exact Mass570.13
IUPAC NameN-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide
SMILESCC(C)(C)c1cc(NC(=O)CN(Cc2ccco2)C(=O)CSc2ccccc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C28H28Cl2N4O3S/c1-28(2,3)24-15-25(34(32-24)19-11-12-22(29)23(30)14-19)31-26(35)17-33(16-20-8-7-13-37-20)27(36)18-38-21-9-5-4-6-10-21/h4-15H,16-18H2,1-3H3,(H,31,35)
InChIKeyUETURKBABLUWFO-UHFFFAOYSA-N
XLogP6.83
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.53
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide?
The IUPAC name of N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide (CID 1060744) is N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide.
What is the SMILES notation for N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide?
The canonical SMILES for N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide is CC(C)(C)c1cc(NC(=O)CN(Cc2ccco2)C(=O)CSc2ccccc2)n(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide?
The InChIKey is UETURKBABLUWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O3S/c1-28(2,3)24-15-25(34(32-24)19-11-12-22(29)23(30)14-19)31-26(35)17-33(16-20-8-7-13-37-20)27(36)18-38-21-9-5-4-6-10-21/h4-15H,16-18H2,1-3H3,(H,31,35).
What are the key properties of N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide?
N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide has a molecular weight of 571.53 g/mol, XLogP of 6.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]-2-[furan-2-ylmethyl-(2-phenylsulfanylacetyl)amino]acetamide is sourced from PubChem (CID 1060744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).