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

C22H26FN3O3S — CID 30639724

IUPAC(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
SMILESO=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C22H26FN3O3S/c23-18-6-8-19(9-7-18)24-22(27)21(17-4-2-1-3-5-17)26-13-11-25(12-14-26)20-10-15-30(28,29)16-20/h1-9,20-21H,10-16H2,(H,24,27)/t20-,21+/m0/s1
InChIKeyKYPJLQSPIXVHHW-LEWJYISDSA-N
MW431.53 g/mol
LogP2.31
Rot. Bonds5

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

(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide (PubChem CID 30639724) has the molecular formula C22H26FN3O3S and a molecular weight of 431.53 g/mol. Its IUPAC name is (2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
PubChem CID30639724
Molecular FormulaC22H26FN3O3S
Molecular Weight431.53 g/mol
Exact Mass431.17
IUPAC Name(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
SMILESO=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C22H26FN3O3S/c23-18-6-8-19(9-7-18)24-22(27)21(17-4-2-1-3-5-17)26-13-11-25(12-14-26)20-10-15-30(28,29)16-20/h1-9,20-21H,10-16H2,(H,24,27)/t20-,21+/m0/s1
InChIKeyKYPJLQSPIXVHHW-LEWJYISDSA-N
XLogP2.31
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(3-chloro-4-methylphenyl)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
CID 30739823
(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
(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)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 30723507
N-[4-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylacetyl]amino]phenyl]cyclopropanecarboxamide
CID 56573573
(2S)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 32701204
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 3431872
(2R)-N-(4-fluorophenyl)-2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-phenylacetamide
CID 124514274
N-(4-fluorophenyl)-2-phenyl-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide
CID 53384111
(2S)-N-(4-fluorophenyl)-2-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-2-phenylacetamide
CID 124607905

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide?
The IUPAC name of (2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide (CID 30639724) is (2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide?
The canonical SMILES for (2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide is O=C(Nc1ccc(F)cc1)[C@@H](c1ccccc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of (2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide?
The InChIKey is KYPJLQSPIXVHHW-LEWJYISDSA-N. The full InChI is InChI=1S/C22H26FN3O3S/c23-18-6-8-19(9-7-18)24-22(27)21(17-4-2-1-3-5-17)26-13-11-25(12-14-26)20-10-15-30(28,29)16-20/h1-9,20-21H,10-16H2,(H,24,27)/t20-,21+/m0/s1.
What are the key properties of (2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide?
(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide has a molecular weight of 431.53 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide is sourced from PubChem (CID 30639724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).