N'-benzyl-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide

C21H26N4O4S — CID 3205691

IUPACN'-benzyl-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1)NCC1CCCO1
InChIInChI=1S/C21H26N4O4S/c26-18(24-21-22-10-12-30-21)8-9-20(28)25(14-16-5-2-1-3-6-16)15-19(27)23-13-17-7-4-11-29-17/h1-3,5-6,10,12,17H,4,7-9,11,13-15H2,(H,23,27)(H,22,24,26)
InChIKeyBIMCFVPZTYENJQ-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.19
Rot. Bonds10

About N'-benzyl-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide

N'-benzyl-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205691) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is N'-benzyl-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-benzyl-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205691
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC NameN'-benzyl-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1)NCC1CCCO1
InChIInChI=1S/C21H26N4O4S/c26-18(24-21-22-10-12-30-21)8-9-20(28)25(14-16-5-2-1-3-6-16)15-19(27)23-13-17-7-4-11-29-17/h1-3,5-6,10,12,17H,4,7-9,11,13-15H2,(H,23,27)(H,22,24,26)
InChIKeyBIMCFVPZTYENJQ-UHFFFAOYSA-N
XLogP2.19
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-benzyl-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205691) is N'-benzyl-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-benzyl-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-benzyl-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide is O=C(CN(Cc1ccccc1)C(=O)CCC(=O)Nc1nccs1)NCC1CCCO1.
What is the InChIKey of N'-benzyl-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is BIMCFVPZTYENJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c26-18(24-21-22-10-12-30-21)8-9-20(28)25(14-16-5-2-1-3-6-16)15-19(27)23-13-17-7-4-11-29-17/h1-3,5-6,10,12,17H,4,7-9,11,13-15H2,(H,23,27)(H,22,24,26).
What are the key properties of N'-benzyl-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-benzyl-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 430.53 g/mol, XLogP of 2.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).