6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-prop-2-ynyl-1-benzothiophene-2-carboxamide;hydrochloride

C24H30Cl2N4O2S — CID 87713755

IUPAC6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-prop-2-ynyl-1-benzothiophene-2-carboxamide;hydrochloride
SMILESC#CCN(CC(=O)N1CCN(C2CCN(C)CC2)CC1)C(=O)c1cc2ccc(Cl)cc2s1.Cl
InChIInChI=1S/C24H29ClN4O2S.ClH/c1-3-8-29(24(31)22-15-18-4-5-19(25)16-21(18)32-22)17-23(30)28-13-11-27(12-14-28)20-6-9-26(2)10-7-20;/h1,4-5,15-16,20H,6-14,17H2,2H3;1H
InChIKeyNCHZLIGOBVJTPY-UHFFFAOYSA-N
MW509.50 g/mol
LogP3.29
Rot. Bonds5

About 6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-prop-2-ynyl-1-benzothiophene-2-carboxamide;hydrochloride

6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-prop-2-ynyl-1-benzothiophene-2-carboxamide;hydrochloride (PubChem CID 87713755) has the molecular formula C24H30Cl2N4O2S and a molecular weight of 509.50 g/mol. Its IUPAC name is 6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-prop-2-ynyl-1-benzothiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-prop-2-ynyl-1-benzothiophene-2-carboxamide;hydrochloride
PubChem CID87713755
Molecular FormulaC24H30Cl2N4O2S
Molecular Weight509.50 g/mol
Exact Mass508.15
IUPAC Name6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-prop-2-ynyl-1-benzothiophene-2-carboxamide;hydrochloride
SMILESC#CCN(CC(=O)N1CCN(C2CCN(C)CC2)CC1)C(=O)c1cc2ccc(Cl)cc2s1.Cl
InChIInChI=1S/C24H29ClN4O2S.ClH/c1-3-8-29(24(31)22-15-18-4-5-19(25)16-21(18)32-22)17-23(30)28-13-11-27(12-14-28)20-6-9-26(2)10-7-20;/h1,4-5,15-16,20H,6-14,17H2,2H3;1H
InChIKeyNCHZLIGOBVJTPY-UHFFFAOYSA-N
XLogP3.29
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.50
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-prop-2-ynyl-1-benzothiophene-2-carboxamide;hydrochloride?
The IUPAC name of 6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-prop-2-ynyl-1-benzothiophene-2-carboxamide;hydrochloride (CID 87713755) is 6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-prop-2-ynyl-1-benzothiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for 6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-prop-2-ynyl-1-benzothiophene-2-carboxamide;hydrochloride?
The canonical SMILES for 6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-prop-2-ynyl-1-benzothiophene-2-carboxamide;hydrochloride is C#CCN(CC(=O)N1CCN(C2CCN(C)CC2)CC1)C(=O)c1cc2ccc(Cl)cc2s1.Cl.
What is the InChIKey of 6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-prop-2-ynyl-1-benzothiophene-2-carboxamide;hydrochloride?
The InChIKey is NCHZLIGOBVJTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O2S.ClH/c1-3-8-29(24(31)22-15-18-4-5-19(25)16-21(18)32-22)17-23(30)28-13-11-27(12-14-28)20-6-9-26(2)10-7-20;/h1,4-5,15-16,20H,6-14,17H2,2H3;1H.
What are the key properties of 6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-prop-2-ynyl-1-benzothiophene-2-carboxamide;hydrochloride?
6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-prop-2-ynyl-1-benzothiophene-2-carboxamide;hydrochloride has a molecular weight of 509.50 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-prop-2-ynyl-1-benzothiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 87713755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).