3-chloro-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide

C29H32Cl3N3O2S — CID 44533722

IUPAC3-chloro-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CNC(=O)c2sc3ccccc3c2Cl)C1
InChIInChI=1S/C29H32Cl3N3O2S/c30-23-12-10-20(17-24(23)31)11-13-26(36)33-14-4-1-5-15-35-16-6-7-21(19-35)18-34-29(37)28-27(32)22-8-2-3-9-25(22)38-28/h2-3,8-13,17,21H,1,4-7,14-16,18-19H2,(H,33,36)(H,34,37)/b13-11+
InChIKeyVJIJTHLXSGTWCS-ACCUITESSA-N
MW593.02 g/mol
LogP7.30
Rot. Bonds11

About 3-chloro-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 44533722) has the molecular formula C29H32Cl3N3O2S and a molecular weight of 593.02 g/mol. Its IUPAC name is 3-chloro-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID44533722
Molecular FormulaC29H32Cl3N3O2S
Molecular Weight593.02 g/mol
Exact Mass591.13
IUPAC Name3-chloro-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CNC(=O)c2sc3ccccc3c2Cl)C1
InChIInChI=1S/C29H32Cl3N3O2S/c30-23-12-10-20(17-24(23)31)11-13-26(36)33-14-4-1-5-15-35-16-6-7-21(19-35)18-34-29(37)28-27(32)22-8-2-3-9-25(22)38-28/h2-3,8-13,17,21H,1,4-7,14-16,18-19H2,(H,33,36)(H,34,37)/b13-11+
InChIKeyVJIJTHLXSGTWCS-ACCUITESSA-N
XLogP7.30
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.02
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide (CID 44533722) is 3-chloro-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCCC(CNC(=O)c2sc3ccccc3c2Cl)C1.
What is the InChIKey of 3-chloro-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is VJIJTHLXSGTWCS-ACCUITESSA-N. The full InChI is InChI=1S/C29H32Cl3N3O2S/c30-23-12-10-20(17-24(23)31)11-13-26(36)33-14-4-1-5-15-35-16-6-7-21(19-35)18-34-29(37)28-27(32)22-8-2-3-9-25(22)38-28/h2-3,8-13,17,21H,1,4-7,14-16,18-19H2,(H,33,36)(H,34,37)/b13-11+.
What are the key properties of 3-chloro-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 593.02 g/mol, XLogP of 7.30, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 44533722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).