N'-(3-chloro-4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide

C14H16ClFN2O3S2 — CID 146080792

IUPACN'-(3-chloro-4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide
SMILESO=C(NCC1(O)CSCCSC1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H16ClFN2O3S2/c15-10-5-9(1-2-11(10)16)18-13(20)12(19)17-6-14(21)7-22-3-4-23-8-14/h1-2,5,21H,3-4,6-8H2,(H,17,19)(H,18,20)
InChIKeyNNRQVDFKRWFWGR-UHFFFAOYSA-N
MW378.88 g/mol
LogP1.74
Rot. Bonds3

About N'-(3-chloro-4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide

N'-(3-chloro-4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide (PubChem CID 146080792) has the molecular formula C14H16ClFN2O3S2 and a molecular weight of 378.88 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide
PubChem CID146080792
Molecular FormulaC14H16ClFN2O3S2
Molecular Weight378.88 g/mol
Exact Mass378.03
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide
SMILESO=C(NCC1(O)CSCCSC1)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H16ClFN2O3S2/c15-10-5-9(1-2-11(10)16)18-13(20)12(19)17-6-14(21)7-22-3-4-23-8-14/h1-2,5,21H,3-4,6-8H2,(H,17,19)(H,18,20)
InChIKeyNNRQVDFKRWFWGR-UHFFFAOYSA-N
XLogP1.74
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-chloro-4-fluorophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]oxamide
CID 90534235
N'-(3-chloro-4-fluorophenyl)-N-(2-hydroxyethyl)oxamide
CID 7585032
N'-(3-chloro-4-fluorophenyl)-N-(4-methylphenyl)oxamide
CID 44998410
N'-(5-chloro-2-fluorophenyl)-N-[(1-hydroxycyclopentyl)methyl]oxamide
CID 111435524
N'-(3-chloro-4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108530569
N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-hydroxy-2-phenylpropyl]oxamide
CID 95368093
N'-(3-chloro-4-fluorophenyl)-N-(3-hydroxy-4,4-dimethylpentyl)oxamide
CID 90523603
N'-(3-chloro-4-fluorophenyl)-N-(4-methoxyphenyl)oxamide
CID 44998409
N'-(3-chloro-4-fluorophenyl)-N-[[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]methyl]oxamide
CID 7423776
N'-(3-chloro-4-fluorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)oxamide
CID 90523212
N'-(3-chloro-4-fluorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389821
N'-(3-fluoro-4-methylphenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]oxamide
CID 97414772

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide (CID 146080792) is N'-(3-chloro-4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide is O=C(NCC1(O)CSCCSC1)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide?
The InChIKey is NNRQVDFKRWFWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O3S2/c15-10-5-9(1-2-11(10)16)18-13(20)12(19)17-6-14(21)7-22-3-4-23-8-14/h1-2,5,21H,3-4,6-8H2,(H,17,19)(H,18,20).
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide?
N'-(3-chloro-4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide has a molecular weight of 378.88 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide is sourced from PubChem (CID 146080792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).