3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(propanoylamino)prop-1-ynyl]benzamide

C21H26N4O4 — CID 142720114

IUPAC3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(propanoylamino)prop-1-ynyl]benzamide
SMILESCCC(=O)NCC#Cc1cc(O[C@@H](C)COC)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C21H26N4O4/c1-5-20(26)22-9-6-7-16-11-17(13-18(12-16)29-15(2)14-28-4)21(27)23-19-8-10-25(3)24-19/h8,10-13,15H,5,9,14H2,1-4H3,(H,22,26)(H,23,24,27)/t15-/m0/s1
InChIKeyHWSBSKNSQGOKKK-HNNXBMFYSA-N
MW398.46 g/mol
LogP1.96
Rot. Bonds8

About 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(propanoylamino)prop-1-ynyl]benzamide

3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(propanoylamino)prop-1-ynyl]benzamide (PubChem CID 142720114) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(propanoylamino)prop-1-ynyl]benzamide.

Molecular Properties

Compound Name3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(propanoylamino)prop-1-ynyl]benzamide
PubChem CID142720114
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(propanoylamino)prop-1-ynyl]benzamide
SMILESCCC(=O)NCC#Cc1cc(O[C@@H](C)COC)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C21H26N4O4/c1-5-20(26)22-9-6-7-16-11-17(13-18(12-16)29-15(2)14-28-4)21(27)23-19-8-10-25(3)24-19/h8,10-13,15H,5,9,14H2,1-4H3,(H,22,26)(H,23,24,27)/t15-/m0/s1
InChIKeyHWSBSKNSQGOKKK-HNNXBMFYSA-N
XLogP1.96
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3-acetamidophenyl)ethynyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 142720171
3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 142693047
3-(4-cyanophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
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CID 67489349
4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
CID 58133630
3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[2-[3-(2-piperidin-1-ylethylamino)phenyl]ethynyl]benzamide
CID 122177986
3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
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CID 69187173
3-(1-methoxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)-5-[4-(pyrrolidine-1-carbonyl)phenoxy]benzamide
CID 71021574
3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-5-hydroxy-N-(1-methylpyrazol-3-yl)benzamide
CID 59127122
3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[5-(3-propanoyl-1,2,4-oxadiazol-5-yl)pyrazin-2-yl]oxybenzamide
CID 160680331
3-[2-(2,3-difluorophenyl)ethyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(propanoylamino)prop-1-ynyl]benzamide?
The IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(propanoylamino)prop-1-ynyl]benzamide (CID 142720114) is 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(propanoylamino)prop-1-ynyl]benzamide.
What is the SMILES notation for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(propanoylamino)prop-1-ynyl]benzamide?
The canonical SMILES for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(propanoylamino)prop-1-ynyl]benzamide is CCC(=O)NCC#Cc1cc(O[C@@H](C)COC)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(propanoylamino)prop-1-ynyl]benzamide?
The InChIKey is HWSBSKNSQGOKKK-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-5-20(26)22-9-6-7-16-11-17(13-18(12-16)29-15(2)14-28-4)21(27)23-19-8-10-25(3)24-19/h8,10-13,15H,5,9,14H2,1-4H3,(H,22,26)(H,23,24,27)/t15-/m0/s1.
What are the key properties of 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(propanoylamino)prop-1-ynyl]benzamide?
3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(propanoylamino)prop-1-ynyl]benzamide has a molecular weight of 398.46 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[3-(propanoylamino)prop-1-ynyl]benzamide is sourced from PubChem (CID 142720114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).