(E)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C24H27N3O3S — CID 121109305

IUPAC(E)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC2CCN(c3nc4ccccc4s3)CC2)cc1OC
InChIInChI=1S/C24H27N3O3S/c1-29-20-9-7-17(15-21(20)30-2)8-10-23(28)25-16-18-11-13-27(14-12-18)24-26-19-5-3-4-6-22(19)31-24/h3-10,15,18H,11-14,16H2,1-2H3,(H,25,28)/b10-8+
InChIKeyCWVSROGSUBXJHN-CSKARUKUSA-N
MW437.57 g/mol
LogP4.36
Rot. Bonds7

About (E)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

(E)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 121109305) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is (E)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID121109305
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name(E)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC2CCN(c3nc4ccccc4s3)CC2)cc1OC
InChIInChI=1S/C24H27N3O3S/c1-29-20-9-7-17(15-21(20)30-2)8-10-23(28)25-16-18-11-13-27(14-12-18)24-26-19-5-3-4-6-22(19)31-24/h3-10,15,18H,11-14,16H2,1-2H3,(H,25,28)/b10-8+
InChIKeyCWVSROGSUBXJHN-CSKARUKUSA-N
XLogP4.36
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]prop-2-enamide
CID 121109285
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2,6-dimethoxybenzamide
CID 121109264
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-methoxybenzamide
CID 121109207
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-5-chloro-2-methoxybenzamide
CID 121109275
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-(2,5-dimethoxyphenyl)oxamide
CID 121107937
(E)-3-(3,4-dimethoxyphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]prop-2-enamide
CID 121109116
N-(cyclohexylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1122315
tert-butyl N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]carbamate
CID 71632518
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109178
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-cyclohexylacetamide
CID 121109192
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-N'-propan-2-yloxamide
CID 121107882
3-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]methyl]prop-2-enamide
CID 71961591

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 121109305) is (E)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCC2CCN(c3nc4ccccc4s3)CC2)cc1OC.
What is the InChIKey of (E)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is CWVSROGSUBXJHN-CSKARUKUSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-29-20-9-7-17(15-21(20)30-2)8-10-23(28)25-16-18-11-13-27(14-12-18)24-26-19-5-3-4-6-22(19)31-24/h3-10,15,18H,11-14,16H2,1-2H3,(H,25,28)/b10-8+.
What are the key properties of (E)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 437.57 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 121109305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).