3-(carbamoylamino)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-(3-phenoxyphenyl)propanamide

C24H22N4O4 — CID 85484955

IUPAC3-(carbamoylamino)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-(3-phenoxyphenyl)propanamide
SMILESCc1nc2cc(NC(=O)CC(NC(N)=O)c3cccc(Oc4ccccc4)c3)ccc2o1
InChIInChI=1S/C24H22N4O4/c1-15-26-21-13-17(10-11-22(21)31-15)27-23(29)14-20(28-24(25)30)16-6-5-9-19(12-16)32-18-7-3-2-4-8-18/h2-13,20H,14H2,1H3,(H,27,29)(H3,25,28,30)
InChIKeyNKSBBSJXCXYSOK-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.67
Rot. Bonds7

About 3-(carbamoylamino)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-(3-phenoxyphenyl)propanamide

3-(carbamoylamino)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-(3-phenoxyphenyl)propanamide (PubChem CID 85484955) has the molecular formula C24H22N4O4 and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-(carbamoylamino)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-(3-phenoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(carbamoylamino)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-(3-phenoxyphenyl)propanamide
PubChem CID85484955
Molecular FormulaC24H22N4O4
Molecular Weight430.46 g/mol
Exact Mass430.16
IUPAC Name3-(carbamoylamino)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-(3-phenoxyphenyl)propanamide
SMILESCc1nc2cc(NC(=O)CC(NC(N)=O)c3cccc(Oc4ccccc4)c3)ccc2o1
InChIInChI=1S/C24H22N4O4/c1-15-26-21-13-17(10-11-22(21)31-15)27-23(29)14-20(28-24(25)30)16-6-5-9-19(12-16)32-18-7-3-2-4-8-18/h2-13,20H,14H2,1H3,(H,27,29)(H3,25,28,30)
InChIKeyNKSBBSJXCXYSOK-UHFFFAOYSA-N
XLogP4.67
TPSA119.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-(carbamoylamino)-N-(4-ethylphenyl)-3-(3-phenoxyphenyl)propanamide
CID 9213620
(3R)-3-(carbamoylamino)-N-(3-chlorophenyl)-3-(3-phenoxyphenyl)propanamide
CID 9412253
(3S)-3-(carbamoylamino)-N-(3-methylsulfanylphenyl)-3-(3-phenoxyphenyl)propanamide
CID 9402974
3-(carbamoylamino)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-phenoxyphenyl)propanamide
CID 4797821
N-(3-aminobutyl)-3-(carbamoylamino)-3-(3-phenoxyphenyl)propanamide
CID 119496074
(3R)-3-(carbamoylamino)-N-(6-morpholin-4-yl-3-pyridinyl)-3-(3-phenoxyphenyl)propanamide
CID 34444234
N-(2-methyl-1,3-benzoxazol-5-yl)-2-[(2-phenoxyacetyl)amino]acetamide
CID 37040636
3-amino-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 61276265
2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide
CID 61273973
N-(2-methyl-1,3-benzoxazol-5-yl)-2-phenoxybenzamide
CID 30035454
(3R)-3-(carbamoylamino)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-(3-phenoxyphenyl)propanamide
CID 34192223
(2R)-N-(2-methyl-1,3-benzoxazol-5-yl)-2-phenoxybutanamide
CID 30035442

Frequently Asked Questions

What is the IUPAC name of 3-(carbamoylamino)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-(3-phenoxyphenyl)propanamide?
The IUPAC name of 3-(carbamoylamino)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-(3-phenoxyphenyl)propanamide (CID 85484955) is 3-(carbamoylamino)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-(3-phenoxyphenyl)propanamide.
What is the SMILES notation for 3-(carbamoylamino)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-(3-phenoxyphenyl)propanamide?
The canonical SMILES for 3-(carbamoylamino)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-(3-phenoxyphenyl)propanamide is Cc1nc2cc(NC(=O)CC(NC(N)=O)c3cccc(Oc4ccccc4)c3)ccc2o1.
What is the InChIKey of 3-(carbamoylamino)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-(3-phenoxyphenyl)propanamide?
The InChIKey is NKSBBSJXCXYSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O4/c1-15-26-21-13-17(10-11-22(21)31-15)27-23(29)14-20(28-24(25)30)16-6-5-9-19(12-16)32-18-7-3-2-4-8-18/h2-13,20H,14H2,1H3,(H,27,29)(H3,25,28,30).
What are the key properties of 3-(carbamoylamino)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-(3-phenoxyphenyl)propanamide?
3-(carbamoylamino)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-(3-phenoxyphenyl)propanamide has a molecular weight of 430.46 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoylamino)-N-(2-methyl-1,3-benzoxazol-5-yl)-3-(3-phenoxyphenyl)propanamide is sourced from PubChem (CID 85484955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).