4-(5-chloro-2-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide

C24H22ClN5O4S2 — CID 170550583

IUPAC4-(5-chloro-2-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
SMILES[H]N=[S@](C)(=O)c1ccc(COc2nnc(NC(=O)c3cnc(C)cc3-c3cc(Cl)ccc3OC)s2)cc1
InChIInChI=1S/C24H22ClN5O4S2/c1-14-10-18(19-11-16(25)6-9-21(19)33-2)20(12-27-14)22(31)28-23-29-30-24(35-23)34-13-15-4-7-17(8-5-15)36(3,26)32/h4-12,26H,13H2,1-3H3,(H,28,29,31)/t36-/m1/s1
InChIKeyRFCKTJAJPWTXJP-PSXMRANNSA-N
MW544.06 g/mol
LogP5.44
Rot. Bonds8

About 4-(5-chloro-2-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide

4-(5-chloro-2-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (PubChem CID 170550583) has the molecular formula C24H22ClN5O4S2 and a molecular weight of 544.06 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(5-chloro-2-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
PubChem CID170550583
Molecular FormulaC24H22ClN5O4S2
Molecular Weight544.06 g/mol
Exact Mass543.08
IUPAC Name4-(5-chloro-2-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
SMILES[H]N=[S@](C)(=O)c1ccc(COc2nnc(NC(=O)c3cnc(C)cc3-c3cc(Cl)ccc3OC)s2)cc1
InChIInChI=1S/C24H22ClN5O4S2/c1-14-10-18(19-11-16(25)6-9-21(19)33-2)20(12-27-14)22(31)28-23-29-30-24(35-23)34-13-15-4-7-17(8-5-15)36(3,26)32/h4-12,26H,13H2,1-3H3,(H,28,29,31)/t36-/m1/s1
InChIKeyRFCKTJAJPWTXJP-PSXMRANNSA-N
XLogP5.44
TPSA127.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.06
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The IUPAC name of 4-(5-chloro-2-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (CID 170550583) is 4-(5-chloro-2-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 4-(5-chloro-2-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 4-(5-chloro-2-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is [H]N=[S@](C)(=O)c1ccc(COc2nnc(NC(=O)c3cnc(C)cc3-c3cc(Cl)ccc3OC)s2)cc1.
What is the InChIKey of 4-(5-chloro-2-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The InChIKey is RFCKTJAJPWTXJP-PSXMRANNSA-N. The full InChI is InChI=1S/C24H22ClN5O4S2/c1-14-10-18(19-11-16(25)6-9-21(19)33-2)20(12-27-14)22(31)28-23-29-30-24(35-23)34-13-15-4-7-17(8-5-15)36(3,26)32/h4-12,26H,13H2,1-3H3,(H,28,29,31)/t36-/m1/s1.
What are the key properties of 4-(5-chloro-2-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
4-(5-chloro-2-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 544.06 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methoxyphenyl)-6-methyl-N-[5-[[4-(methylsulfonimidoyl)phenyl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 170550583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).