3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide

C23H29N3O4S — CID 70858283

IUPAC3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide
SMILESCc1cc(NC(=O)c2cc(Oc3ccc(S(C)(C)C)cc3)cc(O[C@@H](C)CO)c2)n[nH]1
InChIInChI=1S/C23H29N3O4S/c1-15-10-22(26-25-15)24-23(28)17-11-19(29-16(2)14-27)13-20(12-17)30-18-6-8-21(9-7-18)31(3,4)5/h6-13,16,27H,14H2,1-5H3,(H2,24,25,26,28)/t16-/m0/s1
InChIKeyAWXYIFQDXLNPSL-INIZCTEOSA-N
MW443.57 g/mol
LogP4.58
Rot. Bonds8

About 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide

3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide (PubChem CID 70858283) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide.

Molecular Properties

Compound Name3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide
PubChem CID70858283
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide
SMILESCc1cc(NC(=O)c2cc(Oc3ccc(S(C)(C)C)cc3)cc(O[C@@H](C)CO)c2)n[nH]1
InChIInChI=1S/C23H29N3O4S/c1-15-10-22(26-25-15)24-23(28)17-11-19(29-16(2)14-27)13-20(12-17)30-18-6-8-21(9-7-18)31(3,4)5/h6-13,16,27H,14H2,1-5H3,(H2,24,25,26,28)/t16-/m0/s1
InChIKeyAWXYIFQDXLNPSL-INIZCTEOSA-N
XLogP4.58
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide?
The IUPAC name of 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide (CID 70858283) is 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide.
What is the SMILES notation for 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide?
The canonical SMILES for 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide is Cc1cc(NC(=O)c2cc(Oc3ccc(S(C)(C)C)cc3)cc(O[C@@H](C)CO)c2)n[nH]1.
What is the InChIKey of 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide?
The InChIKey is AWXYIFQDXLNPSL-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-15-10-22(26-25-15)24-23(28)17-11-19(29-16(2)14-27)13-20(12-17)30-18-6-8-21(9-7-18)31(3,4)5/h6-13,16,27H,14H2,1-5H3,(H2,24,25,26,28)/t16-/m0/s1.
What are the key properties of 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide?
3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide has a molecular weight of 443.57 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(5-methyl-1H-pyrazol-3-yl)-5-[4-(trimethyl-λ4-sulfanyl)phenoxy]benzamide is sourced from PubChem (CID 70858283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).