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

C24H27N3O4S — CID 22553802

IUPACN-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)c3ccccc3NC(=O)C3=C(C)OCCS3)CC2)cc1
InChIInChI=1S/C24H27N3O4S/c1-17-22(32-16-15-31-17)23(28)25-21-6-4-3-5-20(21)24(29)27-13-11-26(12-14-27)18-7-9-19(30-2)10-8-18/h3-10H,11-16H2,1-2H3,(H,25,28)
InChIKeyGDKZNRNQSGLJIG-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.59
Rot. Bonds5

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

N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 22553802) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID22553802
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC NameN-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCOc1ccc(N2CCN(C(=O)c3ccccc3NC(=O)C3=C(C)OCCS3)CC2)cc1
InChIInChI=1S/C24H27N3O4S/c1-17-22(32-16-15-31-17)23(28)25-21-6-4-3-5-20(21)24(29)27-13-11-26(12-14-27)18-7-9-19(30-2)10-8-18/h3-10H,11-16H2,1-2H3,(H,25,28)
InChIKeyGDKZNRNQSGLJIG-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]benzamide
CID 55376450
N-[2-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]thiophene-3-carboxamide
CID 55982546
N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-1,2-benzothiazole-3-carboxamide
CID 53091519
N-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553933
(2-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 937879
4-methoxy-N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1056093
[4-(4-methoxyphenyl)piperazin-1-yl]-(2-morpholin-4-yl-3-pyridinyl)methanone
CID 51210361
4-(4-methoxyphenyl)-N-(2-methylphenyl)piperazine-1-carboxamide
CID 6460818
[4-(4-methoxyphenyl)piperazin-1-yl]-(2-phenylphenyl)methanone
CID 2948850
4-methoxy-N-[2-(piperazine-1-carbonyl)phenyl]benzamide
CID 119403655
(2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 9159021
6-methyl-N-[2-[3-(4-propylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553850

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 22553802) is N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is COc1ccc(N2CCN(C(=O)c3ccccc3NC(=O)C3=C(C)OCCS3)CC2)cc1.
What is the InChIKey of N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is GDKZNRNQSGLJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-17-22(32-16-15-31-17)23(28)25-21-6-4-3-5-20(21)24(29)27-13-11-26(12-14-27)18-7-9-19(30-2)10-8-18/h3-10H,11-16H2,1-2H3,(H,25,28).
What are the key properties of N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 453.56 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 22553802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).