N-[(4-chlorophenyl)methyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide

C17H22ClN3O2S — CID 2208369

IUPACN-[(4-chlorophenyl)methyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
SMILESO=C([C@@H]1CCCO1)N1CCN(C(=S)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H22ClN3O2S/c18-14-5-3-13(4-6-14)12-19-17(24)21-9-7-20(8-10-21)16(22)15-2-1-11-23-15/h3-6,15H,1-2,7-12H2,(H,19,24)/t15-/m0/s1
InChIKeyRLDWNHWOCNPEBM-HNNXBMFYSA-N
MW367.90 g/mol
LogP2.04
Rot. Bonds3

About N-[(4-chlorophenyl)methyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide

N-[(4-chlorophenyl)methyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide (PubChem CID 2208369) has the molecular formula C17H22ClN3O2S and a molecular weight of 367.90 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
PubChem CID2208369
Molecular FormulaC17H22ClN3O2S
Molecular Weight367.90 g/mol
Exact Mass367.11
IUPAC NameN-[(4-chlorophenyl)methyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
SMILESO=C([C@@H]1CCCO1)N1CCN(C(=S)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H22ClN3O2S/c18-14-5-3-13(4-6-14)12-19-17(24)21-9-7-20(8-10-21)16(22)15-2-1-11-23-15/h3-6,15H,1-2,7-12H2,(H,19,24)/t15-/m0/s1
InChIKeyRLDWNHWOCNPEBM-HNNXBMFYSA-N
XLogP2.04
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 52.04
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-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3309593
N-[(4-methylphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 43053198
N-(3-chloro-4-fluorophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 2030671
N-(3,4-dichlorophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 1333024
3-(4-chlorophenyl)-N-[1-(oxolane-2-carbonyl)piperidin-4-yl]propanamide
CID 108556607
N'-methyl-4-(oxolane-2-carbonyl)-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111300441
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
N-[(4-fluorophenyl)methyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxamide
CID 113004216
N-[(4-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300430
4-(cyclohexanecarbonyl)-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 3754161
N-(2,6-dimethylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 27057320

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide (CID 2208369) is N-[(4-chlorophenyl)methyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide is O=C([C@@H]1CCCO1)N1CCN(C(=S)NCc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide?
The InChIKey is RLDWNHWOCNPEBM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22ClN3O2S/c18-14-5-3-13(4-6-14)12-19-17(24)21-9-7-20(8-10-21)16(22)15-2-1-11-23-15/h3-6,15H,1-2,7-12H2,(H,19,24)/t15-/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide?
N-[(4-chlorophenyl)methyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide has a molecular weight of 367.90 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide is sourced from PubChem (CID 2208369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).