N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide

C25H27N5O3S — CID 46326183

IUPACN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide
SMILESCOc1ccc(N2CCN(CCCNC(=O)c3cc(=O)n4c(nc5ccccc54)s3)CC2)cc1
InChIInChI=1S/C25H27N5O3S/c1-33-19-9-7-18(8-10-19)29-15-13-28(14-16-29)12-4-11-26-24(32)22-17-23(31)30-21-6-3-2-5-20(21)27-25(30)34-22/h2-3,5-10,17H,4,11-16H2,1H3,(H,26,32)
InChIKeySTLKYHFKKUWPIM-UHFFFAOYSA-N
MW477.59 g/mol
LogP2.86
Rot. Bonds7

About N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide

N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide (PubChem CID 46326183) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide
PubChem CID46326183
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC NameN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide
SMILESCOc1ccc(N2CCN(CCCNC(=O)c3cc(=O)n4c(nc5ccccc54)s3)CC2)cc1
InChIInChI=1S/C25H27N5O3S/c1-33-19-9-7-18(8-10-19)29-15-13-28(14-16-29)12-4-11-26-24(32)22-17-23(31)30-21-6-3-2-5-20(21)27-25(30)34-22/h2-3,5-10,17H,4,11-16H2,1H3,(H,26,32)
InChIKeySTLKYHFKKUWPIM-UHFFFAOYSA-N
XLogP2.86
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide
CID 92869928
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
CID 46541470
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1H-indole-2-carboxamide
CID 39990796
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-phenylbenzamide
CID 41277718
3,5-difluoro-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide
CID 31568208
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,5-dimethylbenzamide
CID 42224706
N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-N-methyloxamide
CID 42390380
3-amino-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrazine-2-carboxamide
CID 35412998
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]quinoxalin-2-one
CID 139617041
2-indazol-1-yl-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]propanamide
CID 122175814
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-3-(triazolo[4,5-b]pyridin-3-yl)benzamide
CID 53069744
3-cyano-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]benzamide
CID 39990286

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide?
The IUPAC name of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide (CID 46326183) is N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide.
What is the SMILES notation for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide?
The canonical SMILES for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide is COc1ccc(N2CCN(CCCNC(=O)c3cc(=O)n4c(nc5ccccc54)s3)CC2)cc1.
What is the InChIKey of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide?
The InChIKey is STLKYHFKKUWPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-33-19-9-7-18(8-10-19)29-15-13-28(14-16-29)12-4-11-26-24(32)22-17-23(31)30-21-6-3-2-5-20(21)27-25(30)34-22/h2-3,5-10,17H,4,11-16H2,1H3,(H,26,32).
What are the key properties of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide?
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide is sourced from PubChem (CID 46326183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).