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

C22H28N4O3S — CID 3205437

IUPACN'-benzyl-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccccc1)Nc1nccs1
InChIInChI=1S/C22H28N4O3S/c27-19(25-22-23-13-14-30-22)11-12-21(29)26(15-17-7-3-1-4-8-17)16-20(28)24-18-9-5-2-6-10-18/h1,3-4,7-8,13-14,18H,2,5-6,9-12,15-16H2,(H,24,28)(H,23,25,27)
InChIKeyVUXNNGNLAXSTBD-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.34
Rot. Bonds9

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

N'-benzyl-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205437) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is N'-benzyl-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-benzyl-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205437
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC NameN'-benzyl-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccccc1)Nc1nccs1
InChIInChI=1S/C22H28N4O3S/c27-19(25-22-23-13-14-30-22)11-12-21(29)26(15-17-7-3-1-4-8-17)16-20(28)24-18-9-5-2-6-10-18/h1,3-4,7-8,13-14,18H,2,5-6,9-12,15-16H2,(H,24,28)(H,23,25,27)
InChIKeyVUXNNGNLAXSTBD-UHFFFAOYSA-N
XLogP3.34
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-benzyl-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205437) is N'-benzyl-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-benzyl-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-benzyl-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is O=C(CCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccccc1)Nc1nccs1.
What is the InChIKey of N'-benzyl-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is VUXNNGNLAXSTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c27-19(25-22-23-13-14-30-22)11-12-21(29)26(15-17-7-3-1-4-8-17)16-20(28)24-18-9-5-2-6-10-18/h1,3-4,7-8,13-14,18H,2,5-6,9-12,15-16H2,(H,24,28)(H,23,25,27).
What are the key properties of N'-benzyl-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-benzyl-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 428.56 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).