1-[4-[[6-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,1,3-benzothiadiazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethanone

C23H27F2N5OS — CID 118040934

IUPAC1-[4-[[6-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,1,3-benzothiadiazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cccc(-c3ccc4c(c3)N(C)SN4CC3CC3(F)F)n2)CC1
InChIInChI=1S/C23H27F2N5OS/c1-16(31)29-10-8-28(9-11-29)15-19-4-3-5-20(26-19)17-6-7-21-22(12-17)27(2)32-30(21)14-18-13-23(18,24)25/h3-7,12,18H,8-11,13-15H2,1-2H3
InChIKeyADMZMDFGLFLGEX-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.89
Rot. Bonds5

About 1-[4-[[6-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,1,3-benzothiadiazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethanone

1-[4-[[6-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,1,3-benzothiadiazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethanone (PubChem CID 118040934) has the molecular formula C23H27F2N5OS and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-[4-[[6-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,1,3-benzothiadiazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,1,3-benzothiadiazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethanone
PubChem CID118040934
Molecular FormulaC23H27F2N5OS
Molecular Weight459.57 g/mol
Exact Mass459.19
IUPAC Name1-[4-[[6-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,1,3-benzothiadiazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cccc(-c3ccc4c(c3)N(C)SN4CC3CC3(F)F)n2)CC1
InChIInChI=1S/C23H27F2N5OS/c1-16(31)29-10-8-28(9-11-29)15-19-4-3-5-20(26-19)17-6-7-21-22(12-17)27(2)32-30(21)14-18-13-23(18,24)25/h3-7,12,18H,8-11,13-15H2,1-2H3
InChIKeyADMZMDFGLFLGEX-UHFFFAOYSA-N
XLogP3.89
TPSA42.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[[6-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,1,3-benzothiadiazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 53380049
5-[5-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenyl]-1-[(2,2-difluorocyclopropyl)methyl]-[1,3]thiazolo[5,4-b]pyridin-2-one
CID 54579119
7-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-4-methylphenyl]methyl]-2-oxa-7-azaspiro[3.5]nonane
CID 118040846
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethanone
CID 26552668
1-[4-[[6-(propylamino)-2-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 79234151
1-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanone
CID 756967
2-[[6-[(4-acetylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-5-[4-(1-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
CID 25124145
4-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 38132380
1-[4-[[6-(5-methyl-1H-pyrazol-3-yl)-2-pyridinyl]methyl]piperidin-1-yl]ethanone
CID 110101867
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
[4-[[6-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone
CID 18770400
1-[(3R)-3-(hydroxymethyl)-3-methyl-8-[(6-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 124966320

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,1,3-benzothiadiazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[6-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,1,3-benzothiadiazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethanone (CID 118040934) is 1-[4-[[6-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,1,3-benzothiadiazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[6-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,1,3-benzothiadiazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[6-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,1,3-benzothiadiazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2cccc(-c3ccc4c(c3)N(C)SN4CC3CC3(F)F)n2)CC1.
What is the InChIKey of 1-[4-[[6-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,1,3-benzothiadiazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is ADMZMDFGLFLGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5OS/c1-16(31)29-10-8-28(9-11-29)15-19-4-3-5-20(26-19)17-6-7-21-22(12-17)27(2)32-30(21)14-18-13-23(18,24)25/h3-7,12,18H,8-11,13-15H2,1-2H3.
What are the key properties of 1-[4-[[6-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,1,3-benzothiadiazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethanone?
1-[4-[[6-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,1,3-benzothiadiazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 459.57 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,1,3-benzothiadiazol-5-yl]-2-pyridinyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118040934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).