6-methyl-N-[2-[3-(4-propylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide

C23H34N4O3S — CID 22553850

IUPAC6-methyl-N-[2-[3-(4-propylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCCCN1CCN(CCCNC(=O)c2ccccc2NC(=O)C2=C(C)OCCS2)CC1
InChIInChI=1S/C23H34N4O3S/c1-3-10-26-12-14-27(15-13-26)11-6-9-24-22(28)19-7-4-5-8-20(19)25-23(29)21-18(2)30-16-17-31-21/h4-5,7-8H,3,6,9-17H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyHUGMLOZKNZFGBO-UHFFFAOYSA-N
MW446.62 g/mol
LogP2.77
Rot. Bonds9

About 6-methyl-N-[2-[3-(4-propylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide

6-methyl-N-[2-[3-(4-propylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 22553850) has the molecular formula C23H34N4O3S and a molecular weight of 446.62 g/mol. Its IUPAC name is 6-methyl-N-[2-[3-(4-propylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[2-[3-(4-propylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID22553850
Molecular FormulaC23H34N4O3S
Molecular Weight446.62 g/mol
Exact Mass446.24
IUPAC Name6-methyl-N-[2-[3-(4-propylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCCCN1CCN(CCCNC(=O)c2ccccc2NC(=O)C2=C(C)OCCS2)CC1
InChIInChI=1S/C23H34N4O3S/c1-3-10-26-12-14-27(15-13-26)11-6-9-24-22(28)19-7-4-5-8-20(19)25-23(29)21-18(2)30-16-17-31-21/h4-5,7-8H,3,6,9-17H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyHUGMLOZKNZFGBO-UHFFFAOYSA-N
XLogP2.77
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553811
6-methyl-N-[4-(3-piperidin-1-ylpropylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554073
N-[2-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554170
6-methyl-N-[2-[2-(4-methylsulfanylphenyl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553857
2-[(4-methylbenzoyl)amino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 8781780
N-[5-(butylcarbamoyl)-2-methylphenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554017
6-methyl-N-[2-[2-(5-methyl-1H-indol-3-yl)ethylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554174
6-methyl-N-[4-[3-(3-methylpiperidin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22554078
N-[3-(4-ethylpiperazin-1-yl)propyl]-2-(propan-2-ylcarbamoylamino)benzamide
CID 60553495
2-methyl-N-[2-(2-morpholin-4-ylethylcarbamoyl)phenyl]benzamide
CID 27241616
N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553802
N-(2-piperidin-1-ylethyl)-2-(propylamino)benzamide
CID 62175413

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[2-[3-(4-propylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of 6-methyl-N-[2-[3-(4-propylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 22553850) is 6-methyl-N-[2-[3-(4-propylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for 6-methyl-N-[2-[3-(4-propylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for 6-methyl-N-[2-[3-(4-propylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide is CCCN1CCN(CCCNC(=O)c2ccccc2NC(=O)C2=C(C)OCCS2)CC1.
What is the InChIKey of 6-methyl-N-[2-[3-(4-propylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is HUGMLOZKNZFGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3S/c1-3-10-26-12-14-27(15-13-26)11-6-9-24-22(28)19-7-4-5-8-20(19)25-23(29)21-18(2)30-16-17-31-21/h4-5,7-8H,3,6,9-17H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 6-methyl-N-[2-[3-(4-propylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide?
6-methyl-N-[2-[3-(4-propylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 446.62 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[2-[3-(4-propylpiperazin-1-yl)propylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 22553850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).