N-[1-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]benzamide

C21H17Cl3N2O2S — CID 47016277

IUPACN-[1-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(C(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)CC1)c1ccccc1
InChIInChI=1S/C21H17Cl3N2O2S/c22-13-10-15(23)17-16(11-13)29-19(18(17)24)21(28)26-8-6-14(7-9-26)25-20(27)12-4-2-1-3-5-12/h1-5,10-11,14H,6-9H2,(H,25,27)
InChIKeyITPFSEOJIQKBDA-UHFFFAOYSA-N
MW467.81 g/mol
LogP5.90
Rot. Bonds3

About N-[1-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]benzamide

N-[1-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]benzamide (PubChem CID 47016277) has the molecular formula C21H17Cl3N2O2S and a molecular weight of 467.81 g/mol. Its IUPAC name is N-[1-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]benzamide
PubChem CID47016277
Molecular FormulaC21H17Cl3N2O2S
Molecular Weight467.81 g/mol
Exact Mass466.01
IUPAC NameN-[1-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(C(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)CC1)c1ccccc1
InChIInChI=1S/C21H17Cl3N2O2S/c22-13-10-15(23)17-16(11-13)29-19(18(17)24)21(28)26-8-6-14(7-9-26)25-20(27)12-4-2-1-3-5-12/h1-5,10-11,14H,6-9H2,(H,25,27)
InChIKeyITPFSEOJIQKBDA-UHFFFAOYSA-N
XLogP5.90
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.81
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide
CID 134047744
3,4,6-trichloro-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-1-benzothiophene-2-carboxamide
CID 55857963
cyclobutyl-[4-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 56512019
3-chloro-N-[1-(4-chlorobenzoyl)piperidin-4-yl]benzamide
CID 108550681
N-[1-(5-bromothiophene-3-carbonyl)piperidin-4-yl]benzamide
CID 39698292
N-(1-benzoylpiperidin-4-yl)-4-phenylbenzamide
CID 108549483
4-chloro-N-[1-(2,5-dichlorobenzoyl)piperidin-4-yl]benzamide
CID 108550166
N-[1-(3-chlorobenzoyl)piperidin-4-yl]-4-propan-2-ylbenzamide
CID 108564146
4-[(3-chlorobenzoyl)amino]-N-phenylpiperidine-1-carboxamide
CID 44754288
3-chloro-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]benzamide
CID 108550695
N-[1-(4-ethylthiadiazole-5-carbonyl)piperidin-4-yl]benzamide
CID 35945644
[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(3,4,6-trichloro-1-benzothiophen-2-yl)methanone
CID 55447565

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]benzamide?
The IUPAC name of N-[1-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]benzamide (CID 47016277) is N-[1-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]benzamide.
What is the SMILES notation for N-[1-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]benzamide?
The canonical SMILES for N-[1-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]benzamide is O=C(NC1CCN(C(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)CC1)c1ccccc1.
What is the InChIKey of N-[1-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]benzamide?
The InChIKey is ITPFSEOJIQKBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N2O2S/c22-13-10-15(23)17-16(11-13)29-19(18(17)24)21(28)26-8-6-14(7-9-26)25-20(27)12-4-2-1-3-5-12/h1-5,10-11,14H,6-9H2,(H,25,27).
What are the key properties of N-[1-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]benzamide?
N-[1-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]benzamide has a molecular weight of 467.81 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)piperidin-4-yl]benzamide is sourced from PubChem (CID 47016277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).