N-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

C23H24FN3O3S — CID 22553933

IUPACN-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2)SCCO1
InChIInChI=1S/C23H24FN3O3S/c1-16-21(31-14-13-30-16)22(28)25-19-4-2-3-17(15-19)23(29)27-11-9-26(10-12-27)20-7-5-18(24)6-8-20/h2-8,15H,9-14H2,1H3,(H,25,28)
InChIKeyCBVUKEGUNRPGCA-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.72
Rot. Bonds4

About N-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide

N-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 22553933) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID22553933
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC NameN-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2)SCCO1
InChIInChI=1S/C23H24FN3O3S/c1-16-21(31-14-13-30-16)22(28)25-19-4-2-3-17(15-19)23(29)27-11-9-26(10-12-27)20-7-5-18(24)6-8-20/h2-8,15H,9-14H2,1H3,(H,25,28)
InChIKeyCBVUKEGUNRPGCA-UHFFFAOYSA-N
XLogP3.72
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-N-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553932
N-[3-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553926
N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553802
[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-pyrrolidin-1-ylmethanone
CID 109051662
5-methyl-N-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46329835
3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-(3-methylphenyl)benzenesulfonamide
CID 55348385
N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954930
3-(4-fluorophenyl)-N-[3-(morpholine-4-carbonyl)phenyl]-1H-pyrazole-5-carboxamide
CID 86996526
(3,4-dimethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 669359
(3,5-dimethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 912606
4-fluoro-N-[3-(2-methylmorpholine-4-carbonyl)phenyl]benzamide
CID 46430432
[4-(4-fluorophenyl)piperazin-1-yl]-[5-(3-methylanilino)-3-pyridinyl]methanone
CID 109237606

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of N-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 22553933) is N-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for N-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for N-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is CC1=C(C(=O)Nc2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2)SCCO1.
What is the InChIKey of N-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is CBVUKEGUNRPGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3S/c1-16-21(31-14-13-30-16)22(28)25-19-4-2-3-17(15-19)23(29)27-11-9-26(10-12-27)20-7-5-18(24)6-8-20/h2-8,15H,9-14H2,1H3,(H,25,28).
What are the key properties of N-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
N-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 22553933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).