1-[2-[2-[4-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]piperidin-1-yl]ethanone

C24H27N3O4S — CID 91381920

IUPAC1-[2-[2-[4-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCCC1C=Cc1ccc(N2C=CNS2(=O)=O)c(OCc2ccccc2)c1
InChIInChI=1S/C24H27N3O4S/c1-19(28)26-15-6-5-9-22(26)12-10-20-11-13-23(27-16-14-25-32(27,29)30)24(17-20)31-18-21-7-3-2-4-8-21/h2-4,7-8,10-14,16-17,22,25H,5-6,9,15,18H2,1H3
InChIKeyBTUKESGCCWEKIO-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.81
Rot. Bonds6

About 1-[2-[2-[4-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]piperidin-1-yl]ethanone

1-[2-[2-[4-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]piperidin-1-yl]ethanone (PubChem CID 91381920) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 1-[2-[2-[4-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[4-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]piperidin-1-yl]ethanone
PubChem CID91381920
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name1-[2-[2-[4-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCCC1C=Cc1ccc(N2C=CNS2(=O)=O)c(OCc2ccccc2)c1
InChIInChI=1S/C24H27N3O4S/c1-19(28)26-15-6-5-9-22(26)12-10-20-11-13-23(27-16-14-25-32(27,29)30)24(17-20)31-18-21-7-3-2-4-8-21/h2-4,7-8,10-14,16-17,22,25H,5-6,9,15,18H2,1H3
InChIKeyBTUKESGCCWEKIO-UHFFFAOYSA-N
XLogP3.81
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,1-dioxo-5-[2-phenylmethoxy-4-(3-phenylprop-1-enyl)phenyl]-2H-1,2,5-thiadiazol-3-ol
CID 90975923
3-[2-[4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]benzamide
CID 90961949
1-[(5aR,9aR)-7-[(5-chloro-2-phenylmethoxyphenyl)methyl]-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]ethanone
CID 110160324
(E)-N-cyclopentyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 51058234
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 21031155
(E)-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188929
benzyl (2R)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 10925168
3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 1188932
(2S)-1-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide
CID 164629153
1,1-dioxo-5-[2-phenylmethoxy-4-[(E)-2-pyrrolidin-3-ylethenyl]phenyl]-2-(2-trimethylsilylethyl)-1,2,5-thiadiazolidin-3-one
CID 68838281
5-[4-[(E)-2-(benzenesulfonyl)ethenyl]-2-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
CID 174578859
benzyl 2-(3-hydroxyiminobut-1-enyl)pyrrolidine-1-carboxylate
CID 85295886

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[2-[2-[4-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]piperidin-1-yl]ethanone (CID 91381920) is 1-[2-[2-[4-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-[2-[4-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[2-[2-[4-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]piperidin-1-yl]ethanone is CC(=O)N1CCCCC1C=Cc1ccc(N2C=CNS2(=O)=O)c(OCc2ccccc2)c1.
What is the InChIKey of 1-[2-[2-[4-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]piperidin-1-yl]ethanone?
The InChIKey is BTUKESGCCWEKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-19(28)26-15-6-5-9-22(26)12-10-20-11-13-23(27-16-14-25-32(27,29)30)24(17-20)31-18-21-7-3-2-4-8-21/h2-4,7-8,10-14,16-17,22,25H,5-6,9,15,18H2,1H3.
What are the key properties of 1-[2-[2-[4-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]piperidin-1-yl]ethanone?
1-[2-[2-[4-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]piperidin-1-yl]ethanone has a molecular weight of 453.56 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-(1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)-3-phenylmethoxyphenyl]ethenyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 91381920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).