(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[2-(1-oxo-1,2-thiazolidin-2-yl)phenyl]methoxymethyl]cyclohexyl]acetamide

C24H37N3O3S — CID 143017162

IUPAC(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[2-(1-oxo-1,2-thiazolidin-2-yl)phenyl]methoxymethyl]cyclohexyl]acetamide
SMILESCN(C(=O)[C@@H](N)C1CCC(COCc2ccccc2N2CCCS2=O)CC1)C1CCC1
InChIInChI=1S/C24H37N3O3S/c1-26(21-7-4-8-21)24(28)23(25)19-12-10-18(11-13-19)16-30-17-20-6-2-3-9-22(20)27-14-5-15-31(27)29/h2-3,6,9,18-19,21,23H,4-5,7-8,10-17,25H2,1H3/t18?,19?,23-,31?/m0/s1
InChIKeyQTQKUNPQBINKOS-GWUGHRKNSA-N
MW447.65 g/mol
LogP3.22
Rot. Bonds8

About (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[2-(1-oxo-1,2-thiazolidin-2-yl)phenyl]methoxymethyl]cyclohexyl]acetamide

(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[2-(1-oxo-1,2-thiazolidin-2-yl)phenyl]methoxymethyl]cyclohexyl]acetamide (PubChem CID 143017162) has the molecular formula C24H37N3O3S and a molecular weight of 447.65 g/mol. Its IUPAC name is (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[2-(1-oxo-1,2-thiazolidin-2-yl)phenyl]methoxymethyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[2-(1-oxo-1,2-thiazolidin-2-yl)phenyl]methoxymethyl]cyclohexyl]acetamide
PubChem CID143017162
Molecular FormulaC24H37N3O3S
Molecular Weight447.65 g/mol
Exact Mass447.26
IUPAC Name(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[2-(1-oxo-1,2-thiazolidin-2-yl)phenyl]methoxymethyl]cyclohexyl]acetamide
SMILESCN(C(=O)[C@@H](N)C1CCC(COCc2ccccc2N2CCCS2=O)CC1)C1CCC1
InChIInChI=1S/C24H37N3O3S/c1-26(21-7-4-8-21)24(28)23(25)19-12-10-18(11-13-19)16-30-17-20-6-2-3-9-22(20)27-14-5-15-31(27)29/h2-3,6,9,18-19,21,23H,4-5,7-8,10-17,25H2,1H3/t18?,19?,23-,31?/m0/s1
InChIKeyQTQKUNPQBINKOS-GWUGHRKNSA-N
XLogP3.22
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.65
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-[(2-acetamidophenyl)methoxymethyl]cyclohexyl]-2-amino-N-cyclobutyl-N-methylacetamide
CID 70337746
(2S)-2-amino-2-[4-[(2-carbamimidoylphenyl)methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide
CID 143017142
2-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxymethyl]-5-methylbenzoic acid
CID 11618299
2-amino-N-cyclobutyl-N-methyl-2-[4-(phenoxymethyl)cyclohexyl]acetamide
CID 70337987
(2S)-2-amino-N-cyclobutyl-2-[4-[(3-ethylsulfonylphenyl)methoxymethyl]cyclohexyl]-N-methylacetamide
CID 70337479
(2S)-2-amino-2-[4-[[2,5-bis(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]-N-cyclobutyl-N-methylacetamide
CID 70338359
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]acetamide
CID 143017076
2-[4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid
CID 70337045
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[(2-phenylacetyl)amino]cyclohexyl]acetamide
CID 70338370
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-[methyl-[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]methoxymethyl]cyclohexyl]acetamide
CID 143017001
2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid
CID 70337044
(2S)-2-amino-N-cyclobutyl-2-[4-(hydroxymethyl)cyclohexyl]-N-methylacetamide
CID 70337489

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[2-(1-oxo-1,2-thiazolidin-2-yl)phenyl]methoxymethyl]cyclohexyl]acetamide?
The IUPAC name of (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[2-(1-oxo-1,2-thiazolidin-2-yl)phenyl]methoxymethyl]cyclohexyl]acetamide (CID 143017162) is (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[2-(1-oxo-1,2-thiazolidin-2-yl)phenyl]methoxymethyl]cyclohexyl]acetamide.
What is the SMILES notation for (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[2-(1-oxo-1,2-thiazolidin-2-yl)phenyl]methoxymethyl]cyclohexyl]acetamide?
The canonical SMILES for (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[2-(1-oxo-1,2-thiazolidin-2-yl)phenyl]methoxymethyl]cyclohexyl]acetamide is CN(C(=O)[C@@H](N)C1CCC(COCc2ccccc2N2CCCS2=O)CC1)C1CCC1.
What is the InChIKey of (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[2-(1-oxo-1,2-thiazolidin-2-yl)phenyl]methoxymethyl]cyclohexyl]acetamide?
The InChIKey is QTQKUNPQBINKOS-GWUGHRKNSA-N. The full InChI is InChI=1S/C24H37N3O3S/c1-26(21-7-4-8-21)24(28)23(25)19-12-10-18(11-13-19)16-30-17-20-6-2-3-9-22(20)27-14-5-15-31(27)29/h2-3,6,9,18-19,21,23H,4-5,7-8,10-17,25H2,1H3/t18?,19?,23-,31?/m0/s1.
What are the key properties of (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[2-(1-oxo-1,2-thiazolidin-2-yl)phenyl]methoxymethyl]cyclohexyl]acetamide?
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[2-(1-oxo-1,2-thiazolidin-2-yl)phenyl]methoxymethyl]cyclohexyl]acetamide has a molecular weight of 447.65 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[2-(1-oxo-1,2-thiazolidin-2-yl)phenyl]methoxymethyl]cyclohexyl]acetamide is sourced from PubChem (CID 143017162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).