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

C22H24N2O3S — CID 164556692

IUPAC2-(4-hydroxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc(O)cc1)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C22H24N2O3S/c25-17-6-8-18(9-7-17)28-15-21(26)23-10-12-24(13-11-23)22(27)20-14-19(20)16-4-2-1-3-5-16/h1-9,19-20,25H,10-15H2/t19-,20+/m0/s1
InChIKeyADKLYYBHOFQXAV-VQTJNVASSA-N
MW396.51 g/mol
LogP2.96
Rot. Bonds5

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

2-(4-hydroxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone (PubChem CID 164556692) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
PubChem CID164556692
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name2-(4-hydroxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc(O)cc1)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C22H24N2O3S/c25-17-6-8-18(9-7-17)28-15-21(26)23-10-12-24(13-11-23)22(27)20-14-19(20)16-4-2-1-3-5-16/h1-9,19-20,25H,10-15H2/t19-,20+/m0/s1
InChIKeyADKLYYBHOFQXAV-VQTJNVASSA-N
XLogP2.96
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-(2-methoxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 164804137
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-[(1R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 138391544
2-(4-hydroxyphenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 61031200
2-(3-hydroxyphenoxy)-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 164556804
2-naphthalen-1-yl-1-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 51896738
2-indol-1-yl-1-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 98958440
2-indol-1-yl-1-[4-[(1S,2S)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 98958441
[(1S,2S)-2-phenylcyclopropyl]-piperazin-1-ylmethanone
CID 51893718
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone
CID 35280818
2-[1-(2-phenylcyclopropanecarbonyl)piperidin-4-yl]acetic acid
CID 81368111
2-(4-hydroxyphenyl)sulfanyl-1-morpholin-4-ylethanone
CID 54911266
[(1S,2S)-2-phenylcyclopropyl]-[4-(1,3-thiazol-4-ylmethyl)piperazin-1-yl]methanone
CID 95582058

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-hydroxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone (CID 164556692) is 2-(4-hydroxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-hydroxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-hydroxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone is O=C(CSc1ccc(O)cc1)N1CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2)CC1.
What is the InChIKey of 2-(4-hydroxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone?
The InChIKey is ADKLYYBHOFQXAV-VQTJNVASSA-N. The full InChI is InChI=1S/C22H24N2O3S/c25-17-6-8-18(9-7-17)28-15-21(26)23-10-12-24(13-11-23)22(27)20-14-19(20)16-4-2-1-3-5-16/h1-9,19-20,25H,10-15H2/t19-,20+/m0/s1.
What are the key properties of 2-(4-hydroxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone?
2-(4-hydroxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone has a molecular weight of 396.51 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)sulfanyl-1-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 164556692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).