6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide

C25H34ClN3O2S — CID 69142050

IUPAC6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide
SMILESCCCN(CC(=O)N1CCC(C2CCN(C)CC2)CC1)C(=O)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C25H34ClN3O2S/c1-3-10-29(25(31)23-15-20-4-5-21(26)16-22(20)32-23)17-24(30)28-13-8-19(9-14-28)18-6-11-27(2)12-7-18/h4-5,15-16,18-19H,3,6-14,17H2,1-2H3
InChIKeyKECZKIGRBACMEK-UHFFFAOYSA-N
MW476.09 g/mol
LogP4.99
Rot. Bonds6

About 6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide

6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide (PubChem CID 69142050) has the molecular formula C25H34ClN3O2S and a molecular weight of 476.09 g/mol. Its IUPAC name is 6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide
PubChem CID69142050
Molecular FormulaC25H34ClN3O2S
Molecular Weight476.09 g/mol
Exact Mass475.21
IUPAC Name6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide
SMILESCCCN(CC(=O)N1CCC(C2CCN(C)CC2)CC1)C(=O)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C25H34ClN3O2S/c1-3-10-29(25(31)23-15-20-4-5-21(26)16-22(20)32-23)17-24(30)28-13-8-19(9-14-28)18-6-11-27(2)12-7-18/h4-5,15-16,18-19H,3,6-14,17H2,1-2H3
InChIKeyKECZKIGRBACMEK-UHFFFAOYSA-N
XLogP4.99
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.09
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide (CID 69142050) is 6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide is CCCN(CC(=O)N1CCC(C2CCN(C)CC2)CC1)C(=O)c1cc2ccc(Cl)cc2s1.
What is the InChIKey of 6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide?
The InChIKey is KECZKIGRBACMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O2S/c1-3-10-29(25(31)23-15-20-4-5-21(26)16-22(20)32-23)17-24(30)28-13-8-19(9-14-28)18-6-11-27(2)12-7-18/h4-5,15-16,18-19H,3,6-14,17H2,1-2H3.
What are the key properties of 6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide?
6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide has a molecular weight of 476.09 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-oxoethyl]-N-propyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 69142050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).