N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbut-2-enediamide

C21H24N4O4 — CID 3210845

IUPACN'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbut-2-enediamide
SMILESCc1cc(NC(=O)C=CC(=O)N(CC(=O)NC2CCCC2)c2ccccc2)no1
InChIInChI=1S/C21H24N4O4/c1-15-13-18(24-29-15)23-19(26)11-12-21(28)25(17-9-3-2-4-10-17)14-20(27)22-16-7-5-6-8-16/h2-4,9-13,16H,5-8,14H2,1H3,(H,22,27)(H,23,24,26)
InChIKeySWGJXMRUXCYEQN-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.57
Rot. Bonds7

About N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbut-2-enediamide

N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbut-2-enediamide (PubChem CID 3210845) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbut-2-enediamide.

Molecular Properties

Compound NameN'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbut-2-enediamide
PubChem CID3210845
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC NameN'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbut-2-enediamide
SMILESCc1cc(NC(=O)C=CC(=O)N(CC(=O)NC2CCCC2)c2ccccc2)no1
InChIInChI=1S/C21H24N4O4/c1-15-13-18(24-29-15)23-19(26)11-12-21(28)25(17-9-3-2-4-10-17)14-20(27)22-16-7-5-6-8-16/h2-4,9-13,16H,5-8,14H2,1H3,(H,22,27)(H,23,24,26)
InChIKeySWGJXMRUXCYEQN-UHFFFAOYSA-N
XLogP2.57
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbut-2-enediamide?
The IUPAC name of N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbut-2-enediamide (CID 3210845) is N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbut-2-enediamide.
What is the SMILES notation for N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbut-2-enediamide?
The canonical SMILES for N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbut-2-enediamide is Cc1cc(NC(=O)C=CC(=O)N(CC(=O)NC2CCCC2)c2ccccc2)no1.
What is the InChIKey of N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbut-2-enediamide?
The InChIKey is SWGJXMRUXCYEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-15-13-18(24-29-15)23-19(26)11-12-21(28)25(17-9-3-2-4-10-17)14-20(27)22-16-7-5-6-8-16/h2-4,9-13,16H,5-8,14H2,1H3,(H,22,27)(H,23,24,26).
What are the key properties of N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbut-2-enediamide?
N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbut-2-enediamide has a molecular weight of 396.45 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylbut-2-enediamide is sourced from PubChem (CID 3210845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).