N-[2-(4-benzylthiophen-2-yl)ethyl]-N'-ethyl-2,3-dihydroxy-N'-propylbutanediamide

C22H30N2O4S — CID 143479083

IUPACN-[2-(4-benzylthiophen-2-yl)ethyl]-N'-ethyl-2,3-dihydroxy-N'-propylbutanediamide
SMILESCCCN(CC)C(=O)C(O)C(O)C(=O)NCCc1cc(Cc2ccccc2)cs1
InChIInChI=1S/C22H30N2O4S/c1-3-12-24(4-2)22(28)20(26)19(25)21(27)23-11-10-18-14-17(15-29-18)13-16-8-6-5-7-9-16/h5-9,14-15,19-20,25-26H,3-4,10-13H2,1-2H3,(H,23,27)
InChIKeyZTJLCIUMMVQTTH-UHFFFAOYSA-N
MW418.56 g/mol
LogP1.98
Rot. Bonds11

About N-[2-(4-benzylthiophen-2-yl)ethyl]-N'-ethyl-2,3-dihydroxy-N'-propylbutanediamide

N-[2-(4-benzylthiophen-2-yl)ethyl]-N'-ethyl-2,3-dihydroxy-N'-propylbutanediamide (PubChem CID 143479083) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[2-(4-benzylthiophen-2-yl)ethyl]-N'-ethyl-2,3-dihydroxy-N'-propylbutanediamide.

Molecular Properties

Compound NameN-[2-(4-benzylthiophen-2-yl)ethyl]-N'-ethyl-2,3-dihydroxy-N'-propylbutanediamide
PubChem CID143479083
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC NameN-[2-(4-benzylthiophen-2-yl)ethyl]-N'-ethyl-2,3-dihydroxy-N'-propylbutanediamide
SMILESCCCN(CC)C(=O)C(O)C(O)C(=O)NCCc1cc(Cc2ccccc2)cs1
InChIInChI=1S/C22H30N2O4S/c1-3-12-24(4-2)22(28)20(26)19(25)21(27)23-11-10-18-14-17(15-29-18)13-16-8-6-5-7-9-16/h5-9,14-15,19-20,25-26H,3-4,10-13H2,1-2H3,(H,23,27)
InChIKeyZTJLCIUMMVQTTH-UHFFFAOYSA-N
XLogP1.98
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-N'-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxybutanediamide
CID 70330618
N-[(4-fluorophenyl)methyl]-2,3-dihydroxy-N'-[2-[4-[(3-methoxyphenyl)methyl]thiophen-2-yl]ethyl]-N-propylbutanediamide
CID 143154820
N-[2-(4-benzylthiophen-2-yl)ethyl]-2,3-dihydroxy-4-oxo-4-(2-phenylpyrrolidin-1-yl)butanamide;ethane
CID 143479266
(2R,3R)-2,3-dihydroxy-N-methyl-N-(2-phenylethyl)-N'-(2-thiophen-2-ylethyl)butanediamide
CID 46230364
(2R,3R)-N-[[4-[(2-chlorophenyl)methyl]thiophen-2-yl]methyl]-2,3-dihydroxy-N'-propylbutanediamide
CID 143155116
(2R,3R)-2,3-dihydroxy-N-methyl-N-[(1S)-1-phenylethyl]-N'-(2-thiophen-2-ylethyl)butanediamide
CID 11682301
(2S)-2-amino-N-ethyl-3-phenyl-N-propylpropanamide;hydrochloride
CID 119280650
N-ethyl-5-iodo-N-(2-phenylethyl)thiophene-3-carboxamide
CID 78948452
N,N-diethyl-2-hydroxy-3-phenylpropanamide
CID 102481935
(2R,3R)-N-benzyl-N'-[4-(2-cyanoanilino)-2-methylbutyl]-N-ethyl-2,3-dihydroxybutanediamide
CID 143154273
N-benzyl-N-ethyl-N',N'-dipropylpropanediamide
CID 108947326
N-[(4Z,6E)-6-(ethylamino)octa-4,6-dien-2-yl]-2,3-dihydroxy-N-propyl-N'-(2-thiophen-2-ylethyl)butanediamide
CID 143154745

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylthiophen-2-yl)ethyl]-N'-ethyl-2,3-dihydroxy-N'-propylbutanediamide?
The IUPAC name of N-[2-(4-benzylthiophen-2-yl)ethyl]-N'-ethyl-2,3-dihydroxy-N'-propylbutanediamide (CID 143479083) is N-[2-(4-benzylthiophen-2-yl)ethyl]-N'-ethyl-2,3-dihydroxy-N'-propylbutanediamide.
What is the SMILES notation for N-[2-(4-benzylthiophen-2-yl)ethyl]-N'-ethyl-2,3-dihydroxy-N'-propylbutanediamide?
The canonical SMILES for N-[2-(4-benzylthiophen-2-yl)ethyl]-N'-ethyl-2,3-dihydroxy-N'-propylbutanediamide is CCCN(CC)C(=O)C(O)C(O)C(=O)NCCc1cc(Cc2ccccc2)cs1.
What is the InChIKey of N-[2-(4-benzylthiophen-2-yl)ethyl]-N'-ethyl-2,3-dihydroxy-N'-propylbutanediamide?
The InChIKey is ZTJLCIUMMVQTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-3-12-24(4-2)22(28)20(26)19(25)21(27)23-11-10-18-14-17(15-29-18)13-16-8-6-5-7-9-16/h5-9,14-15,19-20,25-26H,3-4,10-13H2,1-2H3,(H,23,27).
What are the key properties of N-[2-(4-benzylthiophen-2-yl)ethyl]-N'-ethyl-2,3-dihydroxy-N'-propylbutanediamide?
N-[2-(4-benzylthiophen-2-yl)ethyl]-N'-ethyl-2,3-dihydroxy-N'-propylbutanediamide has a molecular weight of 418.56 g/mol, XLogP of 1.98, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylthiophen-2-yl)ethyl]-N'-ethyl-2,3-dihydroxy-N'-propylbutanediamide is sourced from PubChem (CID 143479083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).