N'-[2-(benzylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide

C21H26N4O4S — CID 3205309

IUPACN'-[2-(benzylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(CC1CCCO1)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1
InChIInChI=1S/C21H26N4O4S/c26-18(24-21-22-10-12-30-21)8-9-20(28)25(14-17-7-4-11-29-17)15-19(27)23-13-16-5-2-1-3-6-16/h1-3,5-6,10,12,17H,4,7-9,11,13-15H2,(H,23,27)(H,22,24,26)
InChIKeyDTFULHZIJPGYDH-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.19
Rot. Bonds10

About N'-[2-(benzylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide

N'-[2-(benzylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205309) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is N'-[2-(benzylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(benzylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205309
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC NameN'-[2-(benzylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CN(CC1CCCO1)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1
InChIInChI=1S/C21H26N4O4S/c26-18(24-21-22-10-12-30-21)8-9-20(28)25(14-17-7-4-11-29-17)15-19(27)23-13-16-5-2-1-3-6-16/h1-3,5-6,10,12,17H,4,7-9,11,13-15H2,(H,23,27)(H,22,24,26)
InChIKeyDTFULHZIJPGYDH-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'-[2-(benzylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(benzylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide (CID 3205309) is N'-[2-(benzylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(benzylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(benzylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide is O=C(CN(CC1CCCO1)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1.
What is the InChIKey of N'-[2-(benzylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is DTFULHZIJPGYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c26-18(24-21-22-10-12-30-21)8-9-20(28)25(14-17-7-4-11-29-17)15-19(27)23-13-16-5-2-1-3-6-16/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'-[2-(benzylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(benzylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-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'-[2-(benzylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).