1-[3-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide

C20H20ClFN2O2S — CID 126202313

IUPAC1-[3-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=S)c2cccc(OCc3c(F)cccc3Cl)c2)CC1
InChIInChI=1S/C20H20ClFN2O2S/c21-17-5-2-6-18(22)16(17)12-26-15-4-1-3-14(11-15)20(27)24-9-7-13(8-10-24)19(23)25/h1-6,11,13H,7-10,12H2,(H2,23,25)
InChIKeyNFDDILIEWRSOHT-UHFFFAOYSA-N
MW406.91 g/mol
LogP3.93
Rot. Bonds5

About 1-[3-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide

1-[3-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide (PubChem CID 126202313) has the molecular formula C20H20ClFN2O2S and a molecular weight of 406.91 g/mol. Its IUPAC name is 1-[3-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide
PubChem CID126202313
Molecular FormulaC20H20ClFN2O2S
Molecular Weight406.91 g/mol
Exact Mass406.09
IUPAC Name1-[3-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=S)c2cccc(OCc3c(F)cccc3Cl)c2)CC1
InChIInChI=1S/C20H20ClFN2O2S/c21-17-5-2-6-18(22)16(17)12-26-15-4-1-3-14(11-15)20(27)24-9-7-13(8-10-24)19(23)25/h1-6,11,13H,7-10,12H2,(H2,23,25)
InChIKeyNFDDILIEWRSOHT-UHFFFAOYSA-N
XLogP3.93
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 53.93
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

1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 25246880
2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioamide
CID 102724350
1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-3-carbonyl]piperidine-4-carboxamide
CID 43923255
1-(3,4-dimethoxybenzenecarbothioyl)piperidine-4-carboxamide
CID 963964
3-[(2-chloro-6-fluorophenyl)methoxy]-N-(2-methylpropyl)benzamide
CID 13176414
2-[(2-chloro-6-fluorophenyl)methoxy]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 7802215
1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 68537453
1-[3-ethoxy-4-(2-phenoxyethoxy)benzenecarbothioyl]piperidine-4-carboxamide
CID 126210649
4-amino-3-[(2-chloro-6-fluorophenyl)methoxy]benzoic acid
CID 61496257
[4-[6-amino-5-[(2-chloro-6-fluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(3S)-3-aminopyrrolidin-1-yl]methanone
CID 58886220
1-[4-[(4-bromophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide
CID 126213152
1-chloro-3-fluoro-2-[(3-methylphenoxy)methyl]benzene
CID 60627894

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide (CID 126202313) is 1-[3-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=S)c2cccc(OCc3c(F)cccc3Cl)c2)CC1.
What is the InChIKey of 1-[3-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide?
The InChIKey is NFDDILIEWRSOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O2S/c21-17-5-2-6-18(22)16(17)12-26-15-4-1-3-14(11-15)20(27)24-9-7-13(8-10-24)19(23)25/h1-6,11,13H,7-10,12H2,(H2,23,25).
What are the key properties of 1-[3-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide?
1-[3-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide has a molecular weight of 406.91 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioyl]piperidine-4-carboxamide is sourced from PubChem (CID 126202313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).