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

C24H27N3O3S — CID 20954932

IUPACN-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCc1cccc(N2CCN(C(=O)c3cccc(NC(=O)C4=CSCCO4)c3)CC2C)c1
InChIInChI=1S/C24H27N3O3S/c1-17-5-3-8-21(13-17)27-10-9-26(15-18(27)2)24(29)19-6-4-7-20(14-19)25-23(28)22-16-31-12-11-30-22/h3-8,13-14,16,18H,9-12,15H2,1-2H3,(H,25,28)
InChIKeyLPCFRTSHDINYHA-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.89
Rot. Bonds4

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

N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 20954932) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID20954932
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC NameN-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCc1cccc(N2CCN(C(=O)c3cccc(NC(=O)C4=CSCCO4)c3)CC2C)c1
InChIInChI=1S/C24H27N3O3S/c1-17-5-3-8-21(13-17)27-10-9-26(15-18(27)2)24(29)19-6-4-7-20(14-19)25-23(28)22-16-31-12-11-30-22/h3-8,13-14,16,18H,9-12,15H2,1-2H3,(H,25,28)
InChIKeyLPCFRTSHDINYHA-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 92505379
N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954930
N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide
CID 53091459
(3-bromophenyl)-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2579914
(3-methoxyphenyl)-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 2465576
3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]benzonitrile
CID 2470279
N-(3-fluorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 4521952
N-[3-(cyclooctylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954950
(1R,2R,6R,7R)-4-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 129424521
[2,3-bis(furan-2-yl)quinoxalin-6-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 3420548
N-[3-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553926
3-methyl-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 26157849

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 20954932) is N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is Cc1cccc(N2CCN(C(=O)c3cccc(NC(=O)C4=CSCCO4)c3)CC2C)c1.
What is the InChIKey of N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is LPCFRTSHDINYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-17-5-3-8-21(13-17)27-10-9-26(15-18(27)2)24(29)19-6-4-7-20(14-19)25-23(28)22-16-31-12-11-30-22/h3-8,13-14,16,18H,9-12,15H2,1-2H3,(H,25,28).
What are the key properties of N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 437.57 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 20954932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).