6-chloro-N-[2-[(1-cyclopentylpiperidin-4-yl)methylamino]-2-oxoethyl]-N-phenyl-1-benzothiophene-2-carboxamide

C28H32ClN3O2S — CID 22135178

IUPAC6-chloro-N-[2-[(1-cyclopentylpiperidin-4-yl)methylamino]-2-oxoethyl]-N-phenyl-1-benzothiophene-2-carboxamide
SMILESO=C(CN(C(=O)c1cc2ccc(Cl)cc2s1)c1ccccc1)NCC1CCN(C2CCCC2)CC1
InChIInChI=1S/C28H32ClN3O2S/c29-22-11-10-21-16-26(35-25(21)17-22)28(34)32(24-8-2-1-3-9-24)19-27(33)30-18-20-12-14-31(15-13-20)23-6-4-5-7-23/h1-3,8-11,16-17,20,23H,4-7,12-15,18-19H2,(H,30,33)
InChIKeyXZTCTFSAOAEUCF-UHFFFAOYSA-N
MW510.10 g/mol
LogP5.97
Rot. Bonds7

About 6-chloro-N-[2-[(1-cyclopentylpiperidin-4-yl)methylamino]-2-oxoethyl]-N-phenyl-1-benzothiophene-2-carboxamide

6-chloro-N-[2-[(1-cyclopentylpiperidin-4-yl)methylamino]-2-oxoethyl]-N-phenyl-1-benzothiophene-2-carboxamide (PubChem CID 22135178) has the molecular formula C28H32ClN3O2S and a molecular weight of 510.10 g/mol. Its IUPAC name is 6-chloro-N-[2-[(1-cyclopentylpiperidin-4-yl)methylamino]-2-oxoethyl]-N-phenyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-[(1-cyclopentylpiperidin-4-yl)methylamino]-2-oxoethyl]-N-phenyl-1-benzothiophene-2-carboxamide
PubChem CID22135178
Molecular FormulaC28H32ClN3O2S
Molecular Weight510.10 g/mol
Exact Mass509.19
IUPAC Name6-chloro-N-[2-[(1-cyclopentylpiperidin-4-yl)methylamino]-2-oxoethyl]-N-phenyl-1-benzothiophene-2-carboxamide
SMILESO=C(CN(C(=O)c1cc2ccc(Cl)cc2s1)c1ccccc1)NCC1CCN(C2CCCC2)CC1
InChIInChI=1S/C28H32ClN3O2S/c29-22-11-10-21-16-26(35-25(21)17-22)28(34)32(24-8-2-1-3-9-24)19-27(33)30-18-20-12-14-31(15-13-20)23-6-4-5-7-23/h1-3,8-11,16-17,20,23H,4-7,12-15,18-19H2,(H,30,33)
InChIKeyXZTCTFSAOAEUCF-UHFFFAOYSA-N
XLogP5.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.10
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-[(1-cyclopentylpiperidin-4-yl)methylamino]-2-oxoethyl]-N-phenyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-chloro-N-[2-[(1-cyclopentylpiperidin-4-yl)methylamino]-2-oxoethyl]-N-phenyl-1-benzothiophene-2-carboxamide (CID 22135178) is 6-chloro-N-[2-[(1-cyclopentylpiperidin-4-yl)methylamino]-2-oxoethyl]-N-phenyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-[(1-cyclopentylpiperidin-4-yl)methylamino]-2-oxoethyl]-N-phenyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-chloro-N-[2-[(1-cyclopentylpiperidin-4-yl)methylamino]-2-oxoethyl]-N-phenyl-1-benzothiophene-2-carboxamide is O=C(CN(C(=O)c1cc2ccc(Cl)cc2s1)c1ccccc1)NCC1CCN(C2CCCC2)CC1.
What is the InChIKey of 6-chloro-N-[2-[(1-cyclopentylpiperidin-4-yl)methylamino]-2-oxoethyl]-N-phenyl-1-benzothiophene-2-carboxamide?
The InChIKey is XZTCTFSAOAEUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O2S/c29-22-11-10-21-16-26(35-25(21)17-22)28(34)32(24-8-2-1-3-9-24)19-27(33)30-18-20-12-14-31(15-13-20)23-6-4-5-7-23/h1-3,8-11,16-17,20,23H,4-7,12-15,18-19H2,(H,30,33).
What are the key properties of 6-chloro-N-[2-[(1-cyclopentylpiperidin-4-yl)methylamino]-2-oxoethyl]-N-phenyl-1-benzothiophene-2-carboxamide?
6-chloro-N-[2-[(1-cyclopentylpiperidin-4-yl)methylamino]-2-oxoethyl]-N-phenyl-1-benzothiophene-2-carboxamide has a molecular weight of 510.10 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-[(1-cyclopentylpiperidin-4-yl)methylamino]-2-oxoethyl]-N-phenyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 22135178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).