N-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]thiophene-2-carboxamide

C29H20ClF3N6O4S — CID 168719875

IUPACN-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]thiophene-2-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)Nc2cccc(-c3nc(-c4ccc(NC(=O)c5cccs5)cc4Cl)no3)c2)cc1C(F)(F)F
InChIInChI=1S/C29H20ClF3N6O4S/c1-15(40)34-23-10-8-18(13-21(23)29(31,32)33)37-28(42)36-17-5-2-4-16(12-17)27-38-25(39-43-27)20-9-7-19(14-22(20)30)35-26(41)24-6-3-11-44-24/h2-14H,1H3,(H,34,40)(H,35,41)(H2,36,37,42)
InChIKeyHWYDXGKIDOCNJA-UHFFFAOYSA-N
MW641.03 g/mol
LogP7.99
Rot. Bonds7

About N-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]thiophene-2-carboxamide

N-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]thiophene-2-carboxamide (PubChem CID 168719875) has the molecular formula C29H20ClF3N6O4S and a molecular weight of 641.03 g/mol. Its IUPAC name is N-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]thiophene-2-carboxamide
PubChem CID168719875
Molecular FormulaC29H20ClF3N6O4S
Molecular Weight641.03 g/mol
Exact Mass640.09
IUPAC NameN-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]thiophene-2-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)Nc2cccc(-c3nc(-c4ccc(NC(=O)c5cccs5)cc4Cl)no3)c2)cc1C(F)(F)F
InChIInChI=1S/C29H20ClF3N6O4S/c1-15(40)34-23-10-8-18(13-21(23)29(31,32)33)37-28(42)36-17-5-2-4-16(12-17)27-38-25(39-43-27)20-9-7-19(14-22(20)30)35-26(41)24-6-3-11-44-24/h2-14H,1H3,(H,34,40)(H,35,41)(H2,36,37,42)
InChIKeyHWYDXGKIDOCNJA-UHFFFAOYSA-N
XLogP7.99
TPSA138.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.03
LogP ≤ 57.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]thiophene-2-carboxamide (CID 168719875) is N-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]thiophene-2-carboxamide is CC(=O)Nc1ccc(NC(=O)Nc2cccc(-c3nc(-c4ccc(NC(=O)c5cccs5)cc4Cl)no3)c2)cc1C(F)(F)F.
What is the InChIKey of N-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]thiophene-2-carboxamide?
The InChIKey is HWYDXGKIDOCNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF3N6O4S/c1-15(40)34-23-10-8-18(13-21(23)29(31,32)33)37-28(42)36-17-5-2-4-16(12-17)27-38-25(39-43-27)20-9-7-19(14-22(20)30)35-26(41)24-6-3-11-44-24/h2-14H,1H3,(H,34,40)(H,35,41)(H2,36,37,42).
What are the key properties of N-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]thiophene-2-carboxamide?
N-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]thiophene-2-carboxamide has a molecular weight of 641.03 g/mol, XLogP of 7.99, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[3-[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]-3-chlorophenyl]thiophene-2-carboxamide is sourced from PubChem (CID 168719875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).