2-(4-fluoro-3-methoxyphenyl)-N-[5-[(1R,3R)-3-[5-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

C28H28F2N6O4S2 — CID 90163263

IUPAC2-(4-fluoro-3-methoxyphenyl)-N-[5-[(1R,3R)-3-[5-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1cc(CC(=O)Nc2nnc([C@@H]3CCC[C@@H](c4nnc(NC(=O)Cc5ccc(F)c(OC)c5)s4)C3)s2)ccc1F
InChIInChI=1S/C28H28F2N6O4S2/c1-39-21-10-15(6-8-19(21)29)12-23(37)31-27-35-33-25(41-27)17-4-3-5-18(14-17)26-34-36-28(42-26)32-24(38)13-16-7-9-20(30)22(11-16)40-2/h6-11,17-18H,3-5,12-14H2,1-2H3,(H,31,35,37)(H,32,36,38)/t17-,18-/m1/s1
InChIKeyMRQYDGUSVZJIBF-QZTJIDSGSA-N
MW614.70 g/mol
LogP5.49
Rot. Bonds10

About 2-(4-fluoro-3-methoxyphenyl)-N-[5-[(1R,3R)-3-[5-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(4-fluoro-3-methoxyphenyl)-N-[5-[(1R,3R)-3-[5-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 90163263) has the molecular formula C28H28F2N6O4S2 and a molecular weight of 614.70 g/mol. Its IUPAC name is 2-(4-fluoro-3-methoxyphenyl)-N-[5-[(1R,3R)-3-[5-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-fluoro-3-methoxyphenyl)-N-[5-[(1R,3R)-3-[5-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID90163263
Molecular FormulaC28H28F2N6O4S2
Molecular Weight614.70 g/mol
Exact Mass614.16
IUPAC Name2-(4-fluoro-3-methoxyphenyl)-N-[5-[(1R,3R)-3-[5-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOc1cc(CC(=O)Nc2nnc([C@@H]3CCC[C@@H](c4nnc(NC(=O)Cc5ccc(F)c(OC)c5)s4)C3)s2)ccc1F
InChIInChI=1S/C28H28F2N6O4S2/c1-39-21-10-15(6-8-19(21)29)12-23(37)31-27-35-33-25(41-27)17-4-3-5-18(14-17)26-34-36-28(42-26)32-24(38)13-16-7-9-20(30)22(11-16)40-2/h6-11,17-18H,3-5,12-14H2,1-2H3,(H,31,35,37)(H,32,36,38)/t17-,18-/m1/s1
InChIKeyMRQYDGUSVZJIBF-QZTJIDSGSA-N
XLogP5.49
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.70
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-(4-fluoro-3-methoxyphenyl)-N-[5-[(1R,3R)-3-[5-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methoxyphenyl)-N-[5-[(1R,3R)-3-[5-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4-fluoro-3-methoxyphenyl)-N-[5-[(1R,3R)-3-[5-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 90163263) is 2-(4-fluoro-3-methoxyphenyl)-N-[5-[(1R,3R)-3-[5-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-fluoro-3-methoxyphenyl)-N-[5-[(1R,3R)-3-[5-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-fluoro-3-methoxyphenyl)-N-[5-[(1R,3R)-3-[5-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is COc1cc(CC(=O)Nc2nnc([C@@H]3CCC[C@@H](c4nnc(NC(=O)Cc5ccc(F)c(OC)c5)s4)C3)s2)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methoxyphenyl)-N-[5-[(1R,3R)-3-[5-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is MRQYDGUSVZJIBF-QZTJIDSGSA-N. The full InChI is InChI=1S/C28H28F2N6O4S2/c1-39-21-10-15(6-8-19(21)29)12-23(37)31-27-35-33-25(41-27)17-4-3-5-18(14-17)26-34-36-28(42-26)32-24(38)13-16-7-9-20(30)22(11-16)40-2/h6-11,17-18H,3-5,12-14H2,1-2H3,(H,31,35,37)(H,32,36,38)/t17-,18-/m1/s1.
What are the key properties of 2-(4-fluoro-3-methoxyphenyl)-N-[5-[(1R,3R)-3-[5-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(4-fluoro-3-methoxyphenyl)-N-[5-[(1R,3R)-3-[5-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 614.70 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methoxyphenyl)-N-[5-[(1R,3R)-3-[5-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 90163263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).