2-(2-methoxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone

C23H26N2O3S — CID 164804137

IUPAC2-(2-methoxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
SMILESCOc1ccccc1SCC(=O)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C23H26N2O3S/c1-28-20-9-5-6-10-21(20)29-16-22(26)24-11-13-25(14-12-24)23(27)19-15-18(19)17-7-3-2-4-8-17/h2-10,18-19H,11-16H2,1H3/t18-,19+/m0/s1
InChIKeyRHTNZRXRMBTFOB-RBUKOAKNSA-N
MW410.54 g/mol
LogP3.26
Rot. Bonds6

About 2-(2-methoxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone

2-(2-methoxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone (PubChem CID 164804137) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
PubChem CID164804137
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name2-(2-methoxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
SMILESCOc1ccccc1SCC(=O)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C23H26N2O3S/c1-28-20-9-5-6-10-21(20)29-16-22(26)24-11-13-25(14-12-24)23(27)19-15-18(19)17-7-3-2-4-8-17/h2-10,18-19H,11-16H2,1H3/t18-,19+/m0/s1
InChIKeyRHTNZRXRMBTFOB-RBUKOAKNSA-N
XLogP3.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-methoxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(4-hydroxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 164556692
methyl 2-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate
CID 164556675
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(1R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 138391544
1-(4-methoxyphenyl)-2-[4-(2-phenylcyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 110611250
2-naphthalen-1-yl-1-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 51896738
[4-(3-methoxy-1-methylpyrazole-4-carbonyl)piperazin-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone
CID 51897908
methyl 3-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate
CID 164556787
[(1S,2S)-2-phenylcyclopropyl]-piperazin-1-ylmethanone
CID 51893718
(4S)-5-amino-5-oxo-4-[[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethyl]amino]pentanoic acid
CID 167133796
2-(3-hydroxyphenoxy)-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 164556804
(4-benzhydrylpiperazin-4-ium-1-yl)-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 6962398
[4-(1-aminoethyl)piperidin-1-yl]-(2-phenylcyclopropyl)methanone
CID 81478205

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-methoxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone (CID 164804137) is 2-(2-methoxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methoxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-methoxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone is COc1ccccc1SCC(=O)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1.
What is the InChIKey of 2-(2-methoxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone?
The InChIKey is RHTNZRXRMBTFOB-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-28-20-9-5-6-10-21(20)29-16-22(26)24-11-13-25(14-12-24)23(27)19-15-18(19)17-7-3-2-4-8-17/h2-10,18-19H,11-16H2,1H3/t18-,19+/m0/s1.
What are the key properties of 2-(2-methoxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone?
2-(2-methoxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone has a molecular weight of 410.54 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 164804137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).