4-fluoro-N-[4-methoxy-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide

C23H20FN5O3S2 — CID 3205920

IUPAC4-fluoro-N-[4-methoxy-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)CSc1nnc(-c2cccs2)n1C
InChIInChI=1S/C23H20FN5O3S2/c1-29-21(19-4-3-11-33-19)27-28-23(29)34-13-20(30)26-17-12-16(9-10-18(17)32-2)25-22(31)14-5-7-15(24)8-6-14/h3-12H,13H2,1-2H3,(H,25,31)(H,26,30)
InChIKeyHCAHNJQQRUIPPU-UHFFFAOYSA-N
MW497.58 g/mol
LogP4.67
Rot. Bonds8

About 4-fluoro-N-[4-methoxy-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide

4-fluoro-N-[4-methoxy-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide (PubChem CID 3205920) has the molecular formula C23H20FN5O3S2 and a molecular weight of 497.58 g/mol. Its IUPAC name is 4-fluoro-N-[4-methoxy-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-methoxy-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
PubChem CID3205920
Molecular FormulaC23H20FN5O3S2
Molecular Weight497.58 g/mol
Exact Mass497.10
IUPAC Name4-fluoro-N-[4-methoxy-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
SMILESCOc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)CSc1nnc(-c2cccs2)n1C
InChIInChI=1S/C23H20FN5O3S2/c1-29-21(19-4-3-11-33-19)27-28-23(29)34-13-20(30)26-17-12-16(9-10-18(17)32-2)25-22(31)14-5-7-15(24)8-6-14/h3-12H,13H2,1-2H3,(H,25,31)(H,26,30)
InChIKeyHCAHNJQQRUIPPU-UHFFFAOYSA-N
XLogP4.67
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-fluoro-N-[4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439450
N-(5-acetamido-2-methoxyphenyl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 26243108
3-methyl-N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439500
N-[4-methyl-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide
CID 1439508
2,2-dimethyl-N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide
CID 1439482
N-[3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide
CID 5018636
N-(2-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1155258
N-(5-chloro-2-methoxyphenyl)-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725884
N-(4-ethylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071879
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylphenyl)acetamide
CID 46661707
N-(2-methoxyphenyl)-2-[[4-(2-methoxyphenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16536817
N-(2-methoxyphenyl)-2-[(4-propan-2-yl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725863

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-methoxy-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-methoxy-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide (CID 3205920) is 4-fluoro-N-[4-methoxy-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-methoxy-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-methoxy-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide is COc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)CSc1nnc(-c2cccs2)n1C.
What is the InChIKey of 4-fluoro-N-[4-methoxy-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide?
The InChIKey is HCAHNJQQRUIPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3S2/c1-29-21(19-4-3-11-33-19)27-28-23(29)34-13-20(30)26-17-12-16(9-10-18(17)32-2)25-22(31)14-5-7-15(24)8-6-14/h3-12H,13H2,1-2H3,(H,25,31)(H,26,30).
What are the key properties of 4-fluoro-N-[4-methoxy-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide?
4-fluoro-N-[4-methoxy-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide has a molecular weight of 497.58 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-methoxy-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide is sourced from PubChem (CID 3205920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).