3-[4-[(5-ethyl-1,2-oxazol-3-yl)carbamoylamino]-3-methylphenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide

C29H33N7O5 — CID 70655193

IUPAC3-[4-[(5-ethyl-1,2-oxazol-3-yl)carbamoylamino]-3-methylphenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide
SMILESCCc1cc(NC(=O)Nc2ccc(-c3cc(C(=O)Nc4ccn[nH]4)ccc3OCCN3CCOCC3)cc2C)no1
InChIInChI=1S/C29H33N7O5/c1-3-22-18-27(35-41-22)33-29(38)31-24-6-4-20(16-19(24)2)23-17-21(28(37)32-26-8-9-30-34-26)5-7-25(23)40-15-12-36-10-13-39-14-11-36/h4-9,16-18H,3,10-15H2,1-2H3,(H2,30,32,34,37)(H2,31,33,35,38)
InChIKeyILLKRBDHRFFBJW-UHFFFAOYSA-N
MW559.63 g/mol
LogP4.54
Rot. Bonds10

About 3-[4-[(5-ethyl-1,2-oxazol-3-yl)carbamoylamino]-3-methylphenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide

3-[4-[(5-ethyl-1,2-oxazol-3-yl)carbamoylamino]-3-methylphenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide (PubChem CID 70655193) has the molecular formula C29H33N7O5 and a molecular weight of 559.63 g/mol. Its IUPAC name is 3-[4-[(5-ethyl-1,2-oxazol-3-yl)carbamoylamino]-3-methylphenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide.

Molecular Properties

Compound Name3-[4-[(5-ethyl-1,2-oxazol-3-yl)carbamoylamino]-3-methylphenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide
PubChem CID70655193
Molecular FormulaC29H33N7O5
Molecular Weight559.63 g/mol
Exact Mass559.25
IUPAC Name3-[4-[(5-ethyl-1,2-oxazol-3-yl)carbamoylamino]-3-methylphenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide
SMILESCCc1cc(NC(=O)Nc2ccc(-c3cc(C(=O)Nc4ccn[nH]4)ccc3OCCN3CCOCC3)cc2C)no1
InChIInChI=1S/C29H33N7O5/c1-3-22-18-27(35-41-22)33-29(38)31-24-6-4-20(16-19(24)2)23-17-21(28(37)32-26-8-9-30-34-26)5-7-25(23)40-15-12-36-10-13-39-14-11-36/h4-9,16-18H,3,10-15H2,1-2H3,(H2,30,32,34,37)(H2,31,33,35,38)
InChIKeyILLKRBDHRFFBJW-UHFFFAOYSA-N
XLogP4.54
TPSA146.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.63
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-ethyl-1,2-oxazol-3-yl)carbamoylamino]-3-methylphenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide?
The IUPAC name of 3-[4-[(5-ethyl-1,2-oxazol-3-yl)carbamoylamino]-3-methylphenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide (CID 70655193) is 3-[4-[(5-ethyl-1,2-oxazol-3-yl)carbamoylamino]-3-methylphenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide.
What is the SMILES notation for 3-[4-[(5-ethyl-1,2-oxazol-3-yl)carbamoylamino]-3-methylphenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide?
The canonical SMILES for 3-[4-[(5-ethyl-1,2-oxazol-3-yl)carbamoylamino]-3-methylphenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide is CCc1cc(NC(=O)Nc2ccc(-c3cc(C(=O)Nc4ccn[nH]4)ccc3OCCN3CCOCC3)cc2C)no1.
What is the InChIKey of 3-[4-[(5-ethyl-1,2-oxazol-3-yl)carbamoylamino]-3-methylphenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide?
The InChIKey is ILLKRBDHRFFBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O5/c1-3-22-18-27(35-41-22)33-29(38)31-24-6-4-20(16-19(24)2)23-17-21(28(37)32-26-8-9-30-34-26)5-7-25(23)40-15-12-36-10-13-39-14-11-36/h4-9,16-18H,3,10-15H2,1-2H3,(H2,30,32,34,37)(H2,31,33,35,38).
What are the key properties of 3-[4-[(5-ethyl-1,2-oxazol-3-yl)carbamoylamino]-3-methylphenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide?
3-[4-[(5-ethyl-1,2-oxazol-3-yl)carbamoylamino]-3-methylphenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide has a molecular weight of 559.63 g/mol, XLogP of 4.54, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-ethyl-1,2-oxazol-3-yl)carbamoylamino]-3-methylphenyl]-4-(2-morpholin-4-ylethoxy)-N-(1H-pyrazol-5-yl)benzamide is sourced from PubChem (CID 70655193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).