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

C22H28N4O5 — CID 3210768

IUPACN'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCOc1cccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)c1
InChIInChI=1S/C22H28N4O5/c1-15-12-19(25-31-15)24-20(27)10-11-22(29)26(17-8-5-9-18(13-17)30-2)14-21(28)23-16-6-3-4-7-16/h5,8-9,12-13,16H,3-4,6-7,10-11,14H2,1-2H3,(H,23,28)(H,24,25,27)
InChIKeyTWTSSKVJOGBWQH-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.80
Rot. Bonds9

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

N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 3210768) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
PubChem CID3210768
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC NameN'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCOc1cccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)c1
InChIInChI=1S/C22H28N4O5/c1-15-12-19(25-31-15)24-20(27)10-11-22(29)26(17-8-5-9-18(13-17)30-2)14-21(28)23-16-6-3-4-7-16/h5,8-9,12-13,16H,3-4,6-7,10-11,14H2,1-2H3,(H,23,28)(H,24,25,27)
InChIKeyTWTSSKVJOGBWQH-UHFFFAOYSA-N
XLogP2.80
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The IUPAC name of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 3210768) is N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.
What is the SMILES notation for N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The canonical SMILES for N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is COc1cccc(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2cc(C)on2)c1.
What is the InChIKey of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The InChIKey is TWTSSKVJOGBWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-15-12-19(25-31-15)24-20(27)10-11-22(29)26(17-8-5-9-18(13-17)30-2)14-21(28)23-16-6-3-4-7-16/h5,8-9,12-13,16H,3-4,6-7,10-11,14H2,1-2H3,(H,23,28)(H,24,25,27).
What are the key properties of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 428.49 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 3210768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).