3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide

C20H21N3O6S2 — CID 11510975

IUPAC3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide
SMILESCc1nsc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)CO)c2)n1
InChIInChI=1S/C20H21N3O6S2/c1-12(11-24)28-16-8-14(19(25)22-20-21-13(2)23-30-20)9-17(10-16)29-15-4-6-18(7-5-15)31(3,26)27/h4-10,12,24H,11H2,1-3H3,(H,21,22,23,25)/t12-/m0/s1
InChIKeyCCNXOSPERBNNGZ-LBPRGKRZSA-N
MW463.54 g/mol
LogP3.05
Rot. Bonds8

About 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide

3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide (PubChem CID 11510975) has the molecular formula C20H21N3O6S2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide.

Molecular Properties

Compound Name3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide
PubChem CID11510975
Molecular FormulaC20H21N3O6S2
Molecular Weight463.54 g/mol
Exact Mass463.09
IUPAC Name3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide
SMILESCc1nsc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)CO)c2)n1
InChIInChI=1S/C20H21N3O6S2/c1-12(11-24)28-16-8-14(19(25)22-20-21-13(2)23-30-20)9-17(10-16)29-15-4-6-18(7-5-15)31(3,26)27/h4-10,12,24H,11H2,1-3H3,(H,21,22,23,25)/t12-/m0/s1
InChIKeyCCNXOSPERBNNGZ-LBPRGKRZSA-N
XLogP3.05
TPSA127.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 11719585
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(1,2,4-thiadiazol-5-yl)benzamide
CID 10343697
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(1,2,5-thiadiazol-3-yl)benzamide
CID 59811571
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2H-triazol-4-yl)benzamide
CID 23093083
3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 71021564
3-[(2S)-1-hydroxypropan-2-yl]oxy-N-[5-(3-methylphenoxy)-1,3-thiazol-2-yl]-5-(4-methylsulfonylphenoxy)benzamide
CID 88594262
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)benzamide
CID 23093084
N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide
CID 10028607
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoic acid
CID 59404949
methyl 3-[[2-[[3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
CID 59404920
3-(1-hydroxy-3-methylbutan-2-yl)oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 23093081
3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide
CID 70858283

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide?
The IUPAC name of 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide (CID 11510975) is 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide.
What is the SMILES notation for 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide?
The canonical SMILES for 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide is Cc1nsc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)CO)c2)n1.
What is the InChIKey of 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide?
The InChIKey is CCNXOSPERBNNGZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21N3O6S2/c1-12(11-24)28-16-8-14(19(25)22-20-21-13(2)23-30-20)9-17(10-16)29-15-4-6-18(7-5-15)31(3,26)27/h4-10,12,24H,11H2,1-3H3,(H,21,22,23,25)/t12-/m0/s1.
What are the key properties of 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide?
3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide has a molecular weight of 463.54 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-hydroxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)-N-(3-methyl-1,2,4-thiadiazol-5-yl)benzamide is sourced from PubChem (CID 11510975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).