(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide

C24H31N3O4S — CID 30723507

IUPAC(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
SMILESCOc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C24H31N3O4S/c1-18-8-9-22(31-2)21(16-18)25-24(28)23(19-6-4-3-5-7-19)27-13-11-26(12-14-27)20-10-15-32(29,30)17-20/h3-9,16,20,23H,10-15,17H2,1-2H3,(H,25,28)/t20-,23+/m1/s1
InChIKeyLGTBGMBBULREBL-OFNKIYASSA-N
MW457.60 g/mol
LogP2.49
Rot. Bonds6

About (2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide

(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide (PubChem CID 30723507) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is (2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
PubChem CID30723507
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
SMILESCOc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C24H31N3O4S/c1-18-8-9-22(31-2)21(16-18)25-24(28)23(19-6-4-3-5-7-19)27-13-11-26(12-14-27)20-10-15-32(29,30)17-20/h3-9,16,20,23H,10-15,17H2,1-2H3,(H,25,28)/t20-,23+/m1/s1
InChIKeyLGTBGMBBULREBL-OFNKIYASSA-N
XLogP2.49
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(2,5-dimethylphenyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
CID 30641777
(2S)-N-(2,5-dimethylphenyl)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
CID 30641796
(2S)-N-(3-chloro-4-methylphenyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
CID 30739823
2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 111332556
(2S)-N-(2-methoxy-5-methylphenyl)-2-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylacetamide
CID 8726424
(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 30639724
2-[4-(benzenesulfonamido)piperidin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 55499047
(2S)-2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 41169147
(3S,4S)-1-[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120685
(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
CID 32618855
(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
CID 32618864
2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 55505861

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide?
The IUPAC name of (2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide (CID 30723507) is (2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide?
The canonical SMILES for (2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide is COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of (2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide?
The InChIKey is LGTBGMBBULREBL-OFNKIYASSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-18-8-9-22(31-2)21(16-18)25-24(28)23(19-6-4-3-5-7-19)27-13-11-26(12-14-27)20-10-15-32(29,30)17-20/h3-9,16,20,23H,10-15,17H2,1-2H3,(H,25,28)/t20-,23+/m1/s1.
What are the key properties of (2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide?
(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide has a molecular weight of 457.60 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide is sourced from PubChem (CID 30723507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).