N-[4-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-3,3,3-trifluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C31H25F3N8O2S4 — CID 123437413

IUPACN-[4-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-3,3,3-trifluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(-c2ccc(NC(=O)C(Sc3n[nH]c(-c4cccs4)n3)C(F)(F)F)cc2)s1
InChIInChI=1S/C31H25F3N8O2S4/c1-2-42-27(39-41-30(42)46-17-24(43)35-19-7-4-3-5-8-19)23-15-14-21(47-23)18-10-12-20(13-11-18)36-28(44)25(31(32,33)34)48-29-37-26(38-40-29)22-9-6-16-45-22/h3-16,25H,2,17H2,1H3,(H,35,43)(H,36,44)(H,37,38,40)
InChIKeyKPGMTQXHYHUFTM-UHFFFAOYSA-N
MW726.86 g/mol
LogP7.93
Rot. Bonds12

About N-[4-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-3,3,3-trifluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

N-[4-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-3,3,3-trifluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 123437413) has the molecular formula C31H25F3N8O2S4 and a molecular weight of 726.86 g/mol. Its IUPAC name is N-[4-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-3,3,3-trifluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-[4-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-3,3,3-trifluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID123437413
Molecular FormulaC31H25F3N8O2S4
Molecular Weight726.86 g/mol
Exact Mass726.09
IUPAC NameN-[4-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-3,3,3-trifluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(-c2ccc(NC(=O)C(Sc3n[nH]c(-c4cccs4)n3)C(F)(F)F)cc2)s1
InChIInChI=1S/C31H25F3N8O2S4/c1-2-42-27(39-41-30(42)46-17-24(43)35-19-7-4-3-5-8-19)23-15-14-21(47-23)18-10-12-20(13-11-18)36-28(44)25(31(32,33)34)48-29-37-26(38-40-29)22-9-6-16-45-22/h3-16,25H,2,17H2,1H3,(H,35,43)(H,36,44)(H,37,38,40)
InChIKeyKPGMTQXHYHUFTM-UHFFFAOYSA-N
XLogP7.93
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.86
LogP ≤ 57.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[4-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-3,3,3-trifluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-3,3,3-trifluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of N-[4-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-3,3,3-trifluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 123437413) is N-[4-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-3,3,3-trifluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-[4-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-3,3,3-trifluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-[4-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-3,3,3-trifluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(-c2ccc(NC(=O)C(Sc3n[nH]c(-c4cccs4)n3)C(F)(F)F)cc2)s1.
What is the InChIKey of N-[4-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-3,3,3-trifluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is KPGMTQXHYHUFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N8O2S4/c1-2-42-27(39-41-30(42)46-17-24(43)35-19-7-4-3-5-8-19)23-15-14-21(47-23)18-10-12-20(13-11-18)36-28(44)25(31(32,33)34)48-29-37-26(38-40-29)22-9-6-16-45-22/h3-16,25H,2,17H2,1H3,(H,35,43)(H,36,44)(H,37,38,40).
What are the key properties of N-[4-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-3,3,3-trifluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
N-[4-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-3,3,3-trifluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 726.86 g/mol, XLogP of 7.93, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[5-(2-anilino-2-oxoethyl)sulfanyl-4-ethyl-1,2,4-triazol-3-yl]thiophen-2-yl]phenyl]-3,3,3-trifluoro-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 123437413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).