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

C24H27N3O4S — CID 20955096

IUPACN-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCOc1cccc(N2CCN(C(=O)c3ccc(C)c(NC(=O)C4=CSCCO4)c3)CC2)c1
InChIInChI=1S/C24H27N3O4S/c1-17-6-7-18(14-21(17)25-23(28)22-16-32-13-12-31-22)24(29)27-10-8-26(9-11-27)19-4-3-5-20(15-19)30-2/h3-7,14-16H,8-13H2,1-2H3,(H,25,28)
InChIKeyUSYGLHOXMQGPDG-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.51
Rot. Bonds5

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

N-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (PubChem CID 20955096) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is N-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.

Molecular Properties

Compound NameN-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
PubChem CID20955096
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC NameN-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILESCOc1cccc(N2CCN(C(=O)c3ccc(C)c(NC(=O)C4=CSCCO4)c3)CC2)c1
InChIInChI=1S/C24H27N3O4S/c1-17-6-7-18(14-21(17)25-23(28)22-16-32-13-12-31-22)24(29)27-10-8-26(9-11-27)19-4-3-5-20(15-19)30-2/h3-7,14-16H,8-13H2,1-2H3,(H,25,28)
InChIKeyUSYGLHOXMQGPDG-UHFFFAOYSA-N
XLogP3.51
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(azepane-1-carbonyl)-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20955094
N-[2-methyl-5-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20955111
(3,4-dimethylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 51143320
N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954930
N-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 9372260
[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]urea
CID 31912991
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 110365049
N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954932
[4-(dimethylamino)phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574396
[4-(3-methoxyphenyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 38575552
(4-cyclohexylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 46562920
N-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 92505379

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The IUPAC name of N-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide (CID 20955096) is N-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide.
What is the SMILES notation for N-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The canonical SMILES for N-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is COc1cccc(N2CCN(C(=O)c3ccc(C)c(NC(=O)C4=CSCCO4)c3)CC2)c1.
What is the InChIKey of N-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
The InChIKey is USYGLHOXMQGPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-17-6-7-18(14-21(17)25-23(28)22-16-32-13-12-31-22)24(29)27-10-8-26(9-11-27)19-4-3-5-20(15-19)30-2/h3-7,14-16H,8-13H2,1-2H3,(H,25,28).
What are the key properties of N-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide?
N-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide has a molecular weight of 453.56 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-2-methylphenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide is sourced from PubChem (CID 20955096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).