1-[4-[1-(1-benzothiophen-5-yl)propan-2-yl-ethylamino]butanoyl]-N,N-dimethylpiperidine-4-carboxamide

C25H37N3O2S — CID 19872415

IUPAC1-[4-[1-(1-benzothiophen-5-yl)propan-2-yl-ethylamino]butanoyl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCCN(CCCC(=O)N1CCC(C(=O)N(C)C)CC1)C(C)Cc1ccc2sccc2c1
InChIInChI=1S/C25H37N3O2S/c1-5-27(19(2)17-20-8-9-23-22(18-20)12-16-31-23)13-6-7-24(29)28-14-10-21(11-15-28)25(30)26(3)4/h8-9,12,16,18-19,21H,5-7,10-11,13-15,17H2,1-4H3
InChIKeyMQSMHPKXOOHEAO-UHFFFAOYSA-N
MW443.66 g/mol
LogP4.26
Rot. Bonds9

About 1-[4-[1-(1-benzothiophen-5-yl)propan-2-yl-ethylamino]butanoyl]-N,N-dimethylpiperidine-4-carboxamide

1-[4-[1-(1-benzothiophen-5-yl)propan-2-yl-ethylamino]butanoyl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 19872415) has the molecular formula C25H37N3O2S and a molecular weight of 443.66 g/mol. Its IUPAC name is 1-[4-[1-(1-benzothiophen-5-yl)propan-2-yl-ethylamino]butanoyl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[1-(1-benzothiophen-5-yl)propan-2-yl-ethylamino]butanoyl]-N,N-dimethylpiperidine-4-carboxamide
PubChem CID19872415
Molecular FormulaC25H37N3O2S
Molecular Weight443.66 g/mol
Exact Mass443.26
IUPAC Name1-[4-[1-(1-benzothiophen-5-yl)propan-2-yl-ethylamino]butanoyl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCCN(CCCC(=O)N1CCC(C(=O)N(C)C)CC1)C(C)Cc1ccc2sccc2c1
InChIInChI=1S/C25H37N3O2S/c1-5-27(19(2)17-20-8-9-23-22(18-20)12-16-31-23)13-6-7-24(29)28-14-10-21(11-15-28)25(30)26(3)4/h8-9,12,16,18-19,21H,5-7,10-11,13-15,17H2,1-4H3
InChIKeyMQSMHPKXOOHEAO-UHFFFAOYSA-N
XLogP4.26
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.66
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(1-benzothiophen-5-yl)propan-2-yl-ethylamino]butanoyl]-N,N-dimethylpiperidine-4-carboxamide?
The IUPAC name of 1-[4-[1-(1-benzothiophen-5-yl)propan-2-yl-ethylamino]butanoyl]-N,N-dimethylpiperidine-4-carboxamide (CID 19872415) is 1-[4-[1-(1-benzothiophen-5-yl)propan-2-yl-ethylamino]butanoyl]-N,N-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[1-(1-benzothiophen-5-yl)propan-2-yl-ethylamino]butanoyl]-N,N-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 1-[4-[1-(1-benzothiophen-5-yl)propan-2-yl-ethylamino]butanoyl]-N,N-dimethylpiperidine-4-carboxamide is CCN(CCCC(=O)N1CCC(C(=O)N(C)C)CC1)C(C)Cc1ccc2sccc2c1.
What is the InChIKey of 1-[4-[1-(1-benzothiophen-5-yl)propan-2-yl-ethylamino]butanoyl]-N,N-dimethylpiperidine-4-carboxamide?
The InChIKey is MQSMHPKXOOHEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O2S/c1-5-27(19(2)17-20-8-9-23-22(18-20)12-16-31-23)13-6-7-24(29)28-14-10-21(11-15-28)25(30)26(3)4/h8-9,12,16,18-19,21H,5-7,10-11,13-15,17H2,1-4H3.
What are the key properties of 1-[4-[1-(1-benzothiophen-5-yl)propan-2-yl-ethylamino]butanoyl]-N,N-dimethylpiperidine-4-carboxamide?
1-[4-[1-(1-benzothiophen-5-yl)propan-2-yl-ethylamino]butanoyl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 443.66 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(1-benzothiophen-5-yl)propan-2-yl-ethylamino]butanoyl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 19872415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).