3,4,6-trichloro-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-benzothiophene-2-carboxamide

C20H18Cl3N3OS — CID 55857963

IUPAC3,4,6-trichloro-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccccn2)CC1)c1sc2cc(Cl)cc(Cl)c2c1Cl
InChIInChI=1S/C20H18Cl3N3OS/c21-12-9-15(22)17-16(10-12)28-19(18(17)23)20(27)25-13-4-7-26(8-5-13)11-14-3-1-2-6-24-14/h1-3,6,9-10,13H,4-5,7-8,11H2,(H,25,27)
InChIKeyCHFSHTUXZCFPNV-UHFFFAOYSA-N
MW454.81 g/mol
LogP5.65
Rot. Bonds4

About 3,4,6-trichloro-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-benzothiophene-2-carboxamide

3,4,6-trichloro-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-benzothiophene-2-carboxamide (PubChem CID 55857963) has the molecular formula C20H18Cl3N3OS and a molecular weight of 454.81 g/mol. Its IUPAC name is 3,4,6-trichloro-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,4,6-trichloro-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-benzothiophene-2-carboxamide
PubChem CID55857963
Molecular FormulaC20H18Cl3N3OS
Molecular Weight454.81 g/mol
Exact Mass453.02
IUPAC Name3,4,6-trichloro-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccccn2)CC1)c1sc2cc(Cl)cc(Cl)c2c1Cl
InChIInChI=1S/C20H18Cl3N3OS/c21-12-9-15(22)17-16(10-12)28-19(18(17)23)20(27)25-13-4-7-26(8-5-13)11-14-3-1-2-6-24-14/h1-3,6,9-10,13H,4-5,7-8,11H2,(H,25,27)
InChIKeyCHFSHTUXZCFPNV-UHFFFAOYSA-N
XLogP5.65
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.81
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone
CID 55447565
2,4-dichloro-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
CID 47058964
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide
CID 134047744
N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]thiophene-2-carboxamide
CID 51087555
N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]cyclopropanecarboxamide
CID 37476276
5-chloro-4,6-dimethyl-2-oxo-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1H-pyridine-3-carboxamide
CID 74243432
2,3-dichloro-N-[(3R)-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]benzamide
CID 166287246
[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea;dihydrochloride
CID 174440638
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 78864355
N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-5-[(2S)-pyrrolidin-2-yl]thiophene-2-carboxamide
CID 29153043
N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2,3-dihydro-1H-indene-5-carboxamide
CID 122132422
2-(4-chlorophenyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]quinoline-4-carboxamide
CID 55858725

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trichloro-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,4,6-trichloro-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-benzothiophene-2-carboxamide (CID 55857963) is 3,4,6-trichloro-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,4,6-trichloro-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,4,6-trichloro-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-benzothiophene-2-carboxamide is O=C(NC1CCN(Cc2ccccn2)CC1)c1sc2cc(Cl)cc(Cl)c2c1Cl.
What is the InChIKey of 3,4,6-trichloro-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is CHFSHTUXZCFPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3N3OS/c21-12-9-15(22)17-16(10-12)28-19(18(17)23)20(27)25-13-4-7-26(8-5-13)11-14-3-1-2-6-24-14/h1-3,6,9-10,13H,4-5,7-8,11H2,(H,25,27).
What are the key properties of 3,4,6-trichloro-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-benzothiophene-2-carboxamide?
3,4,6-trichloro-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 454.81 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trichloro-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55857963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).