N-(3-amino-3-oxopropyl)-2-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide

C21H22N4O5 — CID 56516274

IUPACN-(3-amino-3-oxopropyl)-2-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide
SMILESNC(=O)CCNC(=O)c1ccccc1NC(=O)CCCn1c(=O)oc2ccccc21
InChIInChI=1S/C21H22N4O5/c22-18(26)11-12-23-20(28)14-6-1-2-7-15(14)24-19(27)10-5-13-25-16-8-3-4-9-17(16)30-21(25)29/h1-4,6-9H,5,10-13H2,(H2,22,26)(H,23,28)(H,24,27)
InChIKeyRRKXUTGGOLDLQN-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.62
Rot. Bonds9

About N-(3-amino-3-oxopropyl)-2-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide

N-(3-amino-3-oxopropyl)-2-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide (PubChem CID 56516274) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-2-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-2-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide
PubChem CID56516274
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC NameN-(3-amino-3-oxopropyl)-2-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide
SMILESNC(=O)CCNC(=O)c1ccccc1NC(=O)CCCn1c(=O)oc2ccccc21
InChIInChI=1S/C21H22N4O5/c22-18(26)11-12-23-20(28)14-6-1-2-7-15(14)24-19(27)10-5-13-25-16-8-3-4-9-17(16)30-21(25)29/h1-4,6-9H,5,10-13H2,(H2,22,26)(H,23,28)(H,24,27)
InChIKeyRRKXUTGGOLDLQN-UHFFFAOYSA-N
XLogP1.62
TPSA136.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methylpropyl)-2-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide
CID 18089950
N-(4-fluorophenyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 4822275
1-(2-fluorophenyl)-3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]thiourea
CID 9468603
3-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-oxo-1H-pyridin-3-yl)propanamide
CID 51101208
4-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 18110295
4-(2-oxo-1,3-benzoxazol-3-yl)-N-(2-phenoxy-3-pyridinyl)butanamide
CID 43068531
propan-2-yl 3-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]propanoate
CID 18204942
4-methoxy-N-[2-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]ethyl]benzamide
CID 55879575
4-(2-oxo-1,3-benzoxazol-3-yl)-N-[3-(propanoylamino)phenyl]butanamide
CID 46578619
4-(2-oxo-1,3-benzoxazol-3-yl)-N-(4-phenoxyphenyl)butanamide
CID 7741918
2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 55415549
4-(2-oxo-1,3-benzoxazol-3-yl)-N-(4-pyrazol-1-ylphenyl)butanamide
CID 31907341

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-2-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-2-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide (CID 56516274) is N-(3-amino-3-oxopropyl)-2-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-2-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-2-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide is NC(=O)CCNC(=O)c1ccccc1NC(=O)CCCn1c(=O)oc2ccccc21.
What is the InChIKey of N-(3-amino-3-oxopropyl)-2-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide?
The InChIKey is RRKXUTGGOLDLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c22-18(26)11-12-23-20(28)14-6-1-2-7-15(14)24-19(27)10-5-13-25-16-8-3-4-9-17(16)30-21(25)29/h1-4,6-9H,5,10-13H2,(H2,22,26)(H,23,28)(H,24,27).
What are the key properties of N-(3-amino-3-oxopropyl)-2-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide?
N-(3-amino-3-oxopropyl)-2-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide has a molecular weight of 410.43 g/mol, XLogP of 1.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-2-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]benzamide is sourced from PubChem (CID 56516274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).