N-(3-chloro-4-fluorophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide

C16H19ClFN3O2S — CID 2030671

IUPACN-(3-chloro-4-fluorophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide
SMILESO=C([C@H]1CCCO1)N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H19ClFN3O2S/c17-12-10-11(3-4-13(12)18)19-16(24)21-7-5-20(6-8-21)15(22)14-2-1-9-23-14/h3-4,10,14H,1-2,5-9H2,(H,19,24)/t14-/m1/s1
InChIKeySMPXBGMSYNGXDF-CQSZACIVSA-N
MW371.87 g/mol
LogP2.50
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide

N-(3-chloro-4-fluorophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide (PubChem CID 2030671) has the molecular formula C16H19ClFN3O2S and a molecular weight of 371.87 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide
PubChem CID2030671
Molecular FormulaC16H19ClFN3O2S
Molecular Weight371.87 g/mol
Exact Mass371.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide
SMILESO=C([C@H]1CCCO1)N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H19ClFN3O2S/c17-12-10-11(3-4-13(12)18)19-16(24)21-7-5-20(6-8-21)15(22)14-2-1-9-23-14/h3-4,10,14H,1-2,5-9H2,(H,19,24)/t14-/m1/s1
InChIKeySMPXBGMSYNGXDF-CQSZACIVSA-N
XLogP2.50
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dichlorophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 1333024
N-(3,5-difluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 2986376
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3867871
N-(4-bromophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 1301969
N-(4-bromophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 1301971
4-[(2R)-oxolane-2-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1312416
N-(3-chloro-4-methylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carboxamide
CID 2476720
N-[(4-chlorophenyl)methyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 2208369
N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide
CID 4225645
[4-(2,4-dichlorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 113080191
N-(2,6-dimethylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 27057320
[4-(4-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 51169379

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide (CID 2030671) is N-(3-chloro-4-fluorophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide is O=C([C@H]1CCCO1)N1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide?
The InChIKey is SMPXBGMSYNGXDF-CQSZACIVSA-N. The full InChI is InChI=1S/C16H19ClFN3O2S/c17-12-10-11(3-4-13(12)18)19-16(24)21-7-5-20(6-8-21)15(22)14-2-1-9-23-14/h3-4,10,14H,1-2,5-9H2,(H,19,24)/t14-/m1/s1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide?
N-(3-chloro-4-fluorophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide has a molecular weight of 371.87 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide is sourced from PubChem (CID 2030671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).