4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorophenyl]methyl]piperazine-1-carbaldehyde

C23H25F3N4O3S — CID 123410299

IUPAC4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorophenyl]methyl]piperazine-1-carbaldehyde
SMILESCN1c2cc(-c3cccc(CN4CCN(C=O)CC4)c3F)ccc2N(CC2CC2(F)F)S1(=O)=O
InChIInChI=1S/C23H25F3N4O3S/c1-27-21-11-16(5-6-20(21)30(34(27,32)33)14-18-12-23(18,25)26)19-4-2-3-17(22(19)24)13-28-7-9-29(15-31)10-8-28/h2-6,11,15,18H,7-10,12-14H2,1H3
InChIKeyBCKDHXOFZZXOFJ-UHFFFAOYSA-N
MW494.54 g/mol
LogP2.92
Rot. Bonds6

About 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorophenyl]methyl]piperazine-1-carbaldehyde

4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorophenyl]methyl]piperazine-1-carbaldehyde (PubChem CID 123410299) has the molecular formula C23H25F3N4O3S and a molecular weight of 494.54 g/mol. Its IUPAC name is 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorophenyl]methyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorophenyl]methyl]piperazine-1-carbaldehyde
PubChem CID123410299
Molecular FormulaC23H25F3N4O3S
Molecular Weight494.54 g/mol
Exact Mass494.16
IUPAC Name4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorophenyl]methyl]piperazine-1-carbaldehyde
SMILESCN1c2cc(-c3cccc(CN4CCN(C=O)CC4)c3F)ccc2N(CC2CC2(F)F)S1(=O)=O
InChIInChI=1S/C23H25F3N4O3S/c1-27-21-11-16(5-6-20(21)30(34(27,32)33)14-18-12-23(18,25)26)19-4-2-3-17(22(19)24)13-28-7-9-29(15-31)10-8-28/h2-6,11,15,18H,7-10,12-14H2,1H3
InChIKeyBCKDHXOFZZXOFJ-UHFFFAOYSA-N
XLogP2.92
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorophenyl]methyl]piperazine-1-carbaldehyde with MolForge

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Related Compounds

2-[1-(cyclopropylmethyl)-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-6-fluorobenzonitrile
CID 53380237
2-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-4-(2-methoxypyrimidin-4-yl)oxyaniline
CID 162589597
4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbaldehyde
CID 30983366
1-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 138033728
3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanal
CID 117368540
1-[(3-bromo-2-fluorophenyl)methyl]-4-[(2-bromophenyl)methyl]piperazine
CID 171701593
4-[[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazine-1-carbaldehyde;2-methoxy-2-methylpropane
CID 145325362
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-fluoroaniline
CID 107347257
[2-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine
CID 107113059
[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]phenyl] carbamate;hydrochloride
CID 174521766
2-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 134142049
ethyl piperidine-4-carboxylate;2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)benzaldehyde;1-[[2-fluoro-3-(4-spiro[3.5]nonan-7-yloxyphenyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 159349133

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorophenyl]methyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorophenyl]methyl]piperazine-1-carbaldehyde (CID 123410299) is 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorophenyl]methyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorophenyl]methyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorophenyl]methyl]piperazine-1-carbaldehyde is CN1c2cc(-c3cccc(CN4CCN(C=O)CC4)c3F)ccc2N(CC2CC2(F)F)S1(=O)=O.
What is the InChIKey of 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorophenyl]methyl]piperazine-1-carbaldehyde?
The InChIKey is BCKDHXOFZZXOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O3S/c1-27-21-11-16(5-6-20(21)30(34(27,32)33)14-18-12-23(18,25)26)19-4-2-3-17(22(19)24)13-28-7-9-29(15-31)10-8-28/h2-6,11,15,18H,7-10,12-14H2,1H3.
What are the key properties of 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorophenyl]methyl]piperazine-1-carbaldehyde?
4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorophenyl]methyl]piperazine-1-carbaldehyde has a molecular weight of 494.54 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl]-2-fluorophenyl]methyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 123410299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).