4-[5-chloro-2-methoxy-4-[(R)-methylsulfinyl]phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide

C18H17ClN4O4S2 — CID 166163105

IUPAC4-[5-chloro-2-methoxy-4-[(R)-methylsulfinyl]phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide
SMILESCOc1nnc(NC(=O)c2cnc(C)cc2-c2cc(Cl)c([S@@](C)=O)cc2OC)s1
InChIInChI=1S/C18H17ClN4O4S2/c1-9-5-10(11-6-13(19)15(29(4)25)7-14(11)26-2)12(8-20-9)16(24)21-17-22-23-18(27-3)28-17/h5-8H,1-4H3,(H,21,22,24)/t29-/m1/s1
InChIKeyAJGOMNNOWHYVBQ-GDLZYMKVSA-N
MW452.95 g/mol
LogP3.57
Rot. Bonds6

About 4-[5-chloro-2-methoxy-4-[(R)-methylsulfinyl]phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide

4-[5-chloro-2-methoxy-4-[(R)-methylsulfinyl]phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide (PubChem CID 166163105) has the molecular formula C18H17ClN4O4S2 and a molecular weight of 452.95 g/mol. Its IUPAC name is 4-[5-chloro-2-methoxy-4-[(R)-methylsulfinyl]phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name4-[5-chloro-2-methoxy-4-[(R)-methylsulfinyl]phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide
PubChem CID166163105
Molecular FormulaC18H17ClN4O4S2
Molecular Weight452.95 g/mol
Exact Mass452.04
IUPAC Name4-[5-chloro-2-methoxy-4-[(R)-methylsulfinyl]phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide
SMILESCOc1nnc(NC(=O)c2cnc(C)cc2-c2cc(Cl)c([S@@](C)=O)cc2OC)s1
InChIInChI=1S/C18H17ClN4O4S2/c1-9-5-10(11-6-13(19)15(29(4)25)7-14(11)26-2)12(8-20-9)16(24)21-17-22-23-18(27-3)28-17/h5-8H,1-4H3,(H,21,22,24)/t29-/m1/s1
InChIKeyAJGOMNNOWHYVBQ-GDLZYMKVSA-N
XLogP3.57
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-methoxy-4-[(R)-methylsulfinyl]phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide?
The IUPAC name of 4-[5-chloro-2-methoxy-4-[(R)-methylsulfinyl]phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide (CID 166163105) is 4-[5-chloro-2-methoxy-4-[(R)-methylsulfinyl]phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide.
What is the SMILES notation for 4-[5-chloro-2-methoxy-4-[(R)-methylsulfinyl]phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide?
The canonical SMILES for 4-[5-chloro-2-methoxy-4-[(R)-methylsulfinyl]phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide is COc1nnc(NC(=O)c2cnc(C)cc2-c2cc(Cl)c([S@@](C)=O)cc2OC)s1.
What is the InChIKey of 4-[5-chloro-2-methoxy-4-[(R)-methylsulfinyl]phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide?
The InChIKey is AJGOMNNOWHYVBQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C18H17ClN4O4S2/c1-9-5-10(11-6-13(19)15(29(4)25)7-14(11)26-2)12(8-20-9)16(24)21-17-22-23-18(27-3)28-17/h5-8H,1-4H3,(H,21,22,24)/t29-/m1/s1.
What are the key properties of 4-[5-chloro-2-methoxy-4-[(R)-methylsulfinyl]phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide?
4-[5-chloro-2-methoxy-4-[(R)-methylsulfinyl]phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide has a molecular weight of 452.95 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-methoxy-4-[(R)-methylsulfinyl]phenyl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 166163105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).