3-chloro-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]propyl]-1-benzothiophene-2-carboxamide

C31H36Cl3N3O2S — CID 44533712

IUPAC3-chloro-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]propyl]-1-benzothiophene-2-carboxamide
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCCNC(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C31H36Cl3N3O2S/c32-25-12-10-23(21-26(25)33)11-13-28(38)35-16-4-1-5-18-37-19-14-22(15-20-37)7-6-17-36-31(39)30-29(34)24-8-2-3-9-27(24)40-30/h2-3,8-13,21-22H,1,4-7,14-20H2,(H,35,38)(H,36,39)
InChIKeyIJGXVMUOFSTVHJ-UHFFFAOYSA-N
MW621.07 g/mol
LogP8.08
Rot. Bonds13

About 3-chloro-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]propyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]propyl]-1-benzothiophene-2-carboxamide (PubChem CID 44533712) has the molecular formula C31H36Cl3N3O2S and a molecular weight of 621.07 g/mol. Its IUPAC name is 3-chloro-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]propyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]propyl]-1-benzothiophene-2-carboxamide
PubChem CID44533712
Molecular FormulaC31H36Cl3N3O2S
Molecular Weight621.07 g/mol
Exact Mass619.16
IUPAC Name3-chloro-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]propyl]-1-benzothiophene-2-carboxamide
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCCNC(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C31H36Cl3N3O2S/c32-25-12-10-23(21-26(25)33)11-13-28(38)35-16-4-1-5-18-37-19-14-22(15-20-37)7-6-17-36-31(39)30-29(34)24-8-2-3-9-27(24)40-30/h2-3,8-13,21-22H,1,4-7,14-20H2,(H,35,38)(H,36,39)
InChIKeyIJGXVMUOFSTVHJ-UHFFFAOYSA-N
XLogP8.08
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.07
LogP ≤ 58.08
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-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]propyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]propyl]-1-benzothiophene-2-carboxamide (CID 44533712) is 3-chloro-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]propyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]propyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]propyl]-1-benzothiophene-2-carboxamide is O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(CCCNC(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]propyl]-1-benzothiophene-2-carboxamide?
The InChIKey is IJGXVMUOFSTVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl3N3O2S/c32-25-12-10-23(21-26(25)33)11-13-28(38)35-16-4-1-5-18-37-19-14-22(15-20-37)7-6-17-36-31(39)30-29(34)24-8-2-3-9-27(24)40-30/h2-3,8-13,21-22H,1,4-7,14-20H2,(H,35,38)(H,36,39).
What are the key properties of 3-chloro-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]propyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]propyl]-1-benzothiophene-2-carboxamide has a molecular weight of 621.07 g/mol, XLogP of 8.08, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]propyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 44533712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).