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

C23H31N3O3S — CID 22553926

IUPACN-[3-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C(=O)N3CCN(C4CCCCC4)CC3)c2)SCCO1
InChIInChI=1S/C23H31N3O3S/c1-17-21(30-15-14-29-17)22(27)24-19-7-5-6-18(16-19)23(28)26-12-10-25(11-13-26)20-8-3-2-4-9-20/h5-7,16,20H,2-4,8-15H2,1H3,(H,24,27)
InChIKeyTWZXNJJIKCXULM-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.71
Rot. Bonds4

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

N-[3-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (PubChem CID 22553926) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-[3-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
PubChem CID22553926
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameN-[3-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C(=O)N3CCN(C4CCCCC4)CC3)c2)SCCO1
InChIInChI=1S/C23H31N3O3S/c1-17-21(30-15-14-29-17)22(27)24-19-7-5-6-18(16-19)23(28)26-12-10-25(11-13-26)20-8-3-2-4-9-20/h5-7,16,20H,2-4,8-15H2,1H3,(H,24,27)
InChIKeyTWZXNJJIKCXULM-UHFFFAOYSA-N
XLogP3.71
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide with MolForge

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Related Compounds

N-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553933
6-methyl-N-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553932
(4-cycloheptylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 828765
(4-cycloheptylpiperazin-1-yl)-(3-methoxyphenyl)methanone
CID 113074909
N-[3-(4-methylpiperidine-1-carbonyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 118779622
methyl 3-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
CID 113104448
(4-cyclopentylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 764831
6-methyl-N-[3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-2,3-dihydro-1,4-oxathiine-5-carboxamide
CID 22553970
N-[3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954932
N-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20954930
N-(3-acetylphenyl)-3-(azepane-1-carbonyl)benzamide
CID 109056722
N-(3-acetamidophenyl)-4-cyclopentylpiperazine-1-carboxamide
CID 86987867

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The IUPAC name of N-[3-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide (CID 22553926) is N-[3-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide.
What is the SMILES notation for N-[3-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The canonical SMILES for N-[3-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is CC1=C(C(=O)Nc2cccc(C(=O)N3CCN(C4CCCCC4)CC3)c2)SCCO1.
What is the InChIKey of N-[3-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
The InChIKey is TWZXNJJIKCXULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-17-21(30-15-14-29-17)22(27)24-19-7-5-6-18(16-19)23(28)26-12-10-25(11-13-26)20-8-3-2-4-9-20/h5-7,16,20H,2-4,8-15H2,1H3,(H,24,27).
What are the key properties of N-[3-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide?
N-[3-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide has a molecular weight of 429.59 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyclohexylpiperazine-1-carbonyl)phenyl]-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxamide is sourced from PubChem (CID 22553926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).