acetonitrile;tris(N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]thiophene-2-carboxamide);trihydrochloride

C56H69Cl6N7O3S3 — CID 175662898

IUPACacetonitrile;tris(N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]thiophene-2-carboxamide);trihydrochloride
SMILESCC#N.Cl.Cl.Cl.O=C(NCC(c1ccccc1Cl)N1CCCCC1)c1cccs1.O=C(NCC(c1ccccc1Cl)N1CCCCC1)c1cccs1.O=C(NCC(c1ccccc1Cl)N1CCCCC1)c1cccs1
InChIInChI=1S/3C18H21ClN2OS.C2H3N.3ClH/c3*19-15-8-3-2-7-14(15)16(21-10-4-1-5-11-21)13-20-18(22)17-9-6-12-23-17;1-2-3;;;/h3*2-3,6-9,12,16H,1,4-5,10-11,13H2,(H,20,22);1H3;3*1H
InChIKeyUWFAFUVXNQUMCU-UHFFFAOYSA-N
MW1197.13 g/mol
LogP14.87
Rot. Bonds15

About acetonitrile;tris(N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]thiophene-2-carboxamide);trihydrochloride

acetonitrile;tris(N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]thiophene-2-carboxamide);trihydrochloride (PubChem CID 175662898) has the molecular formula C56H69Cl6N7O3S3 and a molecular weight of 1197.13 g/mol. Its IUPAC name is acetonitrile;tris(N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]thiophene-2-carboxamide);trihydrochloride.

Molecular Properties

Compound Nameacetonitrile;tris(N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]thiophene-2-carboxamide);trihydrochloride
PubChem CID175662898
Molecular FormulaC56H69Cl6N7O3S3
Molecular Weight1197.13 g/mol
Exact Mass1193.28
IUPAC Nameacetonitrile;tris(N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]thiophene-2-carboxamide);trihydrochloride
SMILESCC#N.Cl.Cl.Cl.O=C(NCC(c1ccccc1Cl)N1CCCCC1)c1cccs1.O=C(NCC(c1ccccc1Cl)N1CCCCC1)c1cccs1.O=C(NCC(c1ccccc1Cl)N1CCCCC1)c1cccs1
InChIInChI=1S/3C18H21ClN2OS.C2H3N.3ClH/c3*19-15-8-3-2-7-14(15)16(21-10-4-1-5-11-21)13-20-18(22)17-9-6-12-23-17;1-2-3;;;/h3*2-3,6-9,12,16H,1,4-5,10-11,13H2,(H,20,22);1H3;3*1H
InChIKeyUWFAFUVXNQUMCU-UHFFFAOYSA-N
XLogP14.87
TPSA120.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001197.13
LogP ≤ 514.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-phenylacetamide;hydrochloride
CID 52984684
N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-cyanobenzamide
CID 9302511
N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]thiophene-2-carboxamide
CID 35041782
N-[(2S)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]thiophene-2-carboxamide
CID 35181299
acetonitrile;N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-2-(2,3-dimethylphenoxy)acetamide;hydrochloride
CID 175662902
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-thiophen-2-ylbutanamide
CID 46446913
N-[(2R)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]-4-fluorobenzamide
CID 35043367
N-[2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 17011758
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-chlorobenzamide
CID 17012442
N-[(2R)-2-(2-chlorophenyl)-2-methoxyethyl]thiophene-2-carboxamide
CID 99593692
N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]furan-2-carboxamide
CID 17013059
N-[(2S)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]furan-2-carboxamide
CID 35043208

Frequently Asked Questions

What is the IUPAC name of acetonitrile;tris(N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]thiophene-2-carboxamide);trihydrochloride?
The IUPAC name of acetonitrile;tris(N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]thiophene-2-carboxamide);trihydrochloride (CID 175662898) is acetonitrile;tris(N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]thiophene-2-carboxamide);trihydrochloride.
What is the SMILES notation for acetonitrile;tris(N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]thiophene-2-carboxamide);trihydrochloride?
The canonical SMILES for acetonitrile;tris(N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]thiophene-2-carboxamide);trihydrochloride is CC#N.Cl.Cl.Cl.O=C(NCC(c1ccccc1Cl)N1CCCCC1)c1cccs1.O=C(NCC(c1ccccc1Cl)N1CCCCC1)c1cccs1.O=C(NCC(c1ccccc1Cl)N1CCCCC1)c1cccs1.
What is the InChIKey of acetonitrile;tris(N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]thiophene-2-carboxamide);trihydrochloride?
The InChIKey is UWFAFUVXNQUMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H21ClN2OS.C2H3N.3ClH/c3*19-15-8-3-2-7-14(15)16(21-10-4-1-5-11-21)13-20-18(22)17-9-6-12-23-17;1-2-3;;;/h3*2-3,6-9,12,16H,1,4-5,10-11,13H2,(H,20,22);1H3;3*1H.
What are the key properties of acetonitrile;tris(N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]thiophene-2-carboxamide);trihydrochloride?
acetonitrile;tris(N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]thiophene-2-carboxamide);trihydrochloride has a molecular weight of 1197.13 g/mol, XLogP of 14.87, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;tris(N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]thiophene-2-carboxamide);trihydrochloride is sourced from PubChem (CID 175662898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).