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

C24H27N3O3S — CID 20954930

IUPACN-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCc1ccc(C)c(N2CCN(C(=O)c3cccc(NC(=O)C4=CSCCO4)c3)CC2)c1
InChIInChI=1S/C24H27N3O3S/c1-17-6-7-18(2)21(14-17)26-8-10-27(11-9-26)24(29)19-4-3-5-20(15-19)25-23(28)22-16-31-13-12-30-22/h3-7,14-16H,8-13H2,1-2H3,(H,25,28)
InChIKeyPKMHHFDXDDVHDQ-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.81
Rot. Bonds4

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

N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 20954930) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID20954930
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC NameN-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCc1ccc(C)c(N2CCN(C(=O)c3cccc(NC(=O)C4=CSCCO4)c3)CC2)c1
InChIInChI=1S/C24H27N3O3S/c1-17-6-7-18(2)21(14-17)26-8-10-27(11-9-26)24(29)19-4-3-5-20(15-19)25-23(28)22-16-31-13-12-30-22/h3-7,14-16H,8-13H2,1-2H3,(H,25,28)
InChIKeyPKMHHFDXDDVHDQ-UHFFFAOYSA-N
XLogP3.81
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
CID 46329840
N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954932
N-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20955096
N-[5-(azepane-1-carbonyl)-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20955094
[4-(2,5-dimethylphenyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 113075435
N-[2-methyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20955111
N-[3-(3-propan-2-yloxypropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954974
N-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553933
3-methyl-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 26157849
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
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 4558593

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 20954930) is N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is Cc1ccc(C)c(N2CCN(C(=O)c3cccc(NC(=O)C4=CSCCO4)c3)CC2)c1.
What is the InChIKey of N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is PKMHHFDXDDVHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-17-6-7-18(2)21(14-17)26-8-10-27(11-9-26)24(29)19-4-3-5-20(15-19)25-23(28)22-16-31-13-12-30-22/h3-7,14-16H,8-13H2,1-2H3,(H,25,28).
What are the key properties of N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 437.57 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 20954930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).