N-cyclohexyl-4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazine-1-carboxamide

C19H25F2N3O2S — CID 55634536

IUPACN-cyclohexyl-4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazine-1-carboxamide
SMILESO=C(CSc1ccc(F)c(F)c1)N1CCN(C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C19H25F2N3O2S/c20-16-7-6-15(12-17(16)21)27-13-18(25)23-8-10-24(11-9-23)19(26)22-14-4-2-1-3-5-14/h6-7,12,14H,1-5,8-11,13H2,(H,22,26)
InChIKeyXRQSHFYLJDNFSX-UHFFFAOYSA-N
MW397.49 g/mol
LogP3.24
Rot. Bonds4

About N-cyclohexyl-4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazine-1-carboxamide

N-cyclohexyl-4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazine-1-carboxamide (PubChem CID 55634536) has the molecular formula C19H25F2N3O2S and a molecular weight of 397.49 g/mol. Its IUPAC name is N-cyclohexyl-4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazine-1-carboxamide
PubChem CID55634536
Molecular FormulaC19H25F2N3O2S
Molecular Weight397.49 g/mol
Exact Mass397.16
IUPAC NameN-cyclohexyl-4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazine-1-carboxamide
SMILESO=C(CSc1ccc(F)c(F)c1)N1CCN(C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C19H25F2N3O2S/c20-16-7-6-15(12-17(16)21)27-13-18(25)23-8-10-24(11-9-23)19(26)22-14-4-2-1-3-5-14/h6-7,12,14H,1-5,8-11,13H2,(H,22,26)
InChIKeyXRQSHFYLJDNFSX-UHFFFAOYSA-N
XLogP3.24
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-difluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 51073254
2-(3,4-difluorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029374
N-cyclopentyl-4-[2-(4-methylsulfanylphenyl)acetyl]piperazine-1-carboxamide
CID 110813116
1-(4-benzoylpiperazin-1-yl)-2-(3,4-difluorophenyl)sulfanylethanone
CID 134059953
1-[4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55657467
2-[4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazin-1-yl]-N-methylacetamide
CID 8926504
2-(3-chloro-4-fluorophenyl)sulfanyl-N-cycloheptylacetamide
CID 29479561
N-cycloheptyl-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107381
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone
CID 119486056
N-cyclohexyl-4-[3-(4-fluorophenyl)butanoyl]piperazine-1-carboxamide
CID 110352147
N-cyclopropyl-4-(3,4-difluorophenyl)piperazine-1-carboxamide
CID 113081399
N-cyclopentyl-4-(2,5-difluorobenzoyl)piperazine-1-carboxamide
CID 110812430

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazine-1-carboxamide?
The IUPAC name of N-cyclohexyl-4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazine-1-carboxamide (CID 55634536) is N-cyclohexyl-4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazine-1-carboxamide.
What is the SMILES notation for N-cyclohexyl-4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazine-1-carboxamide?
The canonical SMILES for N-cyclohexyl-4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazine-1-carboxamide is O=C(CSc1ccc(F)c(F)c1)N1CCN(C(=O)NC2CCCCC2)CC1.
What is the InChIKey of N-cyclohexyl-4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazine-1-carboxamide?
The InChIKey is XRQSHFYLJDNFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3O2S/c20-16-7-6-15(12-17(16)21)27-13-18(25)23-8-10-24(11-9-23)19(26)22-14-4-2-1-3-5-14/h6-7,12,14H,1-5,8-11,13H2,(H,22,26).
What are the key properties of N-cyclohexyl-4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazine-1-carboxamide?
N-cyclohexyl-4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazine-1-carboxamide has a molecular weight of 397.49 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazine-1-carboxamide is sourced from PubChem (CID 55634536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).