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

C23H30N4O4S — CID 3205439

IUPACN'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(CN(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C23H30N4O4S/c1-31-19-9-7-17(8-10-19)15-27(16-21(29)25-18-5-3-2-4-6-18)22(30)12-11-20(28)26-23-24-13-14-32-23/h7-10,13-14,18H,2-6,11-12,15-16H2,1H3,(H,25,29)(H,24,26,28)
InChIKeyCMJLHPAWNHSAAU-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.35
Rot. Bonds10

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

N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205439) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205439
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC NameN'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESCOc1ccc(CN(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nccs2)cc1
InChIInChI=1S/C23H30N4O4S/c1-31-19-9-7-17(8-10-19)15-27(16-21(29)25-18-5-3-2-4-6-18)22(30)12-11-20(28)26-23-24-13-14-32-23/h7-10,13-14,18H,2-6,11-12,15-16H2,1H3,(H,25,29)(H,24,26,28)
InChIKeyCMJLHPAWNHSAAU-UHFFFAOYSA-N
XLogP3.35
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205439) is N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide is COc1ccc(CN(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nccs2)cc1.
What is the InChIKey of N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is CMJLHPAWNHSAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-31-19-9-7-17(8-10-19)15-27(16-21(29)25-18-5-3-2-4-6-18)22(30)12-11-20(28)26-23-24-13-14-32-23/h7-10,13-14,18H,2-6,11-12,15-16H2,1H3,(H,25,29)(H,24,26,28).
What are the key properties of N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 458.58 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).