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

C23H28ClN3O3S — CID 30739823

IUPAC(2S)-N-(3-chloro-4-methylphenyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
SMILESCc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1Cl
InChIInChI=1S/C23H28ClN3O3S/c1-17-7-8-19(15-21(17)24)25-23(28)22(18-5-3-2-4-6-18)27-12-10-26(11-13-27)20-9-14-31(29,30)16-20/h2-8,15,20,22H,9-14,16H2,1H3,(H,25,28)/t20-,22+/m1/s1
InChIKeyHWAFGPSSSKVFLA-IRLDBZIGSA-N
MW462.02 g/mol
LogP3.13
Rot. Bonds5

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

(2S)-N-(3-chloro-4-methylphenyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide (PubChem CID 30739823) has the molecular formula C23H28ClN3O3S and a molecular weight of 462.02 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-methylphenyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-methylphenyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
PubChem CID30739823
Molecular FormulaC23H28ClN3O3S
Molecular Weight462.02 g/mol
Exact Mass461.15
IUPAC Name(2S)-N-(3-chloro-4-methylphenyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
SMILESCc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1Cl
InChIInChI=1S/C23H28ClN3O3S/c1-17-7-8-19(15-21(17)24)25-23(28)22(18-5-3-2-4-6-18)27-12-10-26(11-13-27)20-9-14-31(29,30)16-20/h2-8,15,20,22H,9-14,16H2,1H3,(H,25,28)/t20-,22+/m1/s1
InChIKeyHWAFGPSSSKVFLA-IRLDBZIGSA-N
XLogP3.13
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.02
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 30639724
(2S)-N-(3-chloro-4-methylphenyl)-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 8896671
(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 30723507
(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
CID 32618864
(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
CID 32618855
(2R)-N-(3-chloro-4-methylphenyl)-2-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylacetamide
CID 51927903
N-(3-chloro-4-methoxyphenyl)-2-phenyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)acetamide
CID 78899528
(2S)-N-(3-chloro-4-methylphenyl)-2-(3-oxopiperazin-1-yl)-2-phenylacetamide
CID 2657012
(2R)-N-(3-chloro-4-methylphenyl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-phenylacetamide
CID 30628130
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)-2-phenylacetamide
CID 8896689

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-methylphenyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide?
The IUPAC name of (2S)-N-(3-chloro-4-methylphenyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide (CID 30739823) is (2S)-N-(3-chloro-4-methylphenyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-methylphenyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide?
The canonical SMILES for (2S)-N-(3-chloro-4-methylphenyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide is Cc1ccc(NC(=O)[C@H](c2ccccc2)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1Cl.
What is the InChIKey of (2S)-N-(3-chloro-4-methylphenyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide?
The InChIKey is HWAFGPSSSKVFLA-IRLDBZIGSA-N. The full InChI is InChI=1S/C23H28ClN3O3S/c1-17-7-8-19(15-21(17)24)25-23(28)22(18-5-3-2-4-6-18)27-12-10-26(11-13-27)20-9-14-31(29,30)16-20/h2-8,15,20,22H,9-14,16H2,1H3,(H,25,28)/t20-,22+/m1/s1.
What are the key properties of (2S)-N-(3-chloro-4-methylphenyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide?
(2S)-N-(3-chloro-4-methylphenyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide has a molecular weight of 462.02 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-methylphenyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 30739823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).