N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide

C22H28N4O4S — CID 3205406

IUPACN'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(CN(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C22H28N4O4S/c1-30-18-8-6-16(7-9-18)14-26(15-20(28)24-17-4-2-3-5-17)21(29)11-10-19(27)25-22-23-12-13-31-22/h6-9,12-13,17H,2-5,10-11,14-15H2,1H3,(H,24,28)(H,23,25,27)
InChIKeyWGASKJJFIFCMRB-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.96
Rot. Bonds10

About N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide

N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205406) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205406
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC NameN'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(CN(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C22H28N4O4S/c1-30-18-8-6-16(7-9-18)14-26(15-20(28)24-17-4-2-3-5-17)21(29)11-10-19(27)25-22-23-12-13-31-22/h6-9,12-13,17H,2-5,10-11,14-15H2,1H3,(H,24,28)(H,23,25,27)
InChIKeyWGASKJJFIFCMRB-UHFFFAOYSA-N
XLogP2.96
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.96
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'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205406) is N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide is COc1ccc(CN(CC(=O)NC2CCCC2)C(=O)CCC(=O)Nc2nccs2)cc1.
What is the InChIKey of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is WGASKJJFIFCMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-30-18-8-6-16(7-9-18)14-26(15-20(28)24-17-4-2-3-5-17)21(29)11-10-19(27)25-22-23-12-13-31-22/h6-9,12-13,17H,2-5,10-11,14-15H2,1H3,(H,24,28)(H,23,25,27).
What are the key properties of N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(cyclopentylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 444.56 g/mol, XLogP of 2.96, 10 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'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).