1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-3-carboxamide

C21H32N2O2S — CID 60601665

IUPAC1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-3-carboxamide
SMILESCN(C)C(=O)C1CCCN(C(=O)c2cc3c(s2)CCC(C(C)(C)C)C3)C1
InChIInChI=1S/C21H32N2O2S/c1-21(2,3)16-8-9-17-15(11-16)12-18(26-17)20(25)23-10-6-7-14(13-23)19(24)22(4)5/h12,14,16H,6-11,13H2,1-5H3
InChIKeyUITNGHPRLLNLNA-UHFFFAOYSA-N
MW376.57 g/mol
LogP3.84
Rot. Bonds2

About 1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-3-carboxamide

1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-3-carboxamide (PubChem CID 60601665) has the molecular formula C21H32N2O2S and a molecular weight of 376.57 g/mol. Its IUPAC name is 1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-3-carboxamide
PubChem CID60601665
Molecular FormulaC21H32N2O2S
Molecular Weight376.57 g/mol
Exact Mass376.22
IUPAC Name1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-3-carboxamide
SMILESCN(C)C(=O)C1CCCN(C(=O)c2cc3c(s2)CCC(C(C)(C)C)C3)C1
InChIInChI=1S/C21H32N2O2S/c1-21(2,3)16-8-9-17-15(11-16)12-18(26-17)20(25)23-10-6-7-14(13-23)19(24)22(4)5/h12,14,16H,6-11,13H2,1-5H3
InChIKeyUITNGHPRLLNLNA-UHFFFAOYSA-N
XLogP3.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-3-carboxamide?
The IUPAC name of 1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-3-carboxamide (CID 60601665) is 1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-3-carboxamide.
What is the SMILES notation for 1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-3-carboxamide?
The canonical SMILES for 1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-3-carboxamide is CN(C)C(=O)C1CCCN(C(=O)c2cc3c(s2)CCC(C(C)(C)C)C3)C1.
What is the InChIKey of 1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-3-carboxamide?
The InChIKey is UITNGHPRLLNLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2S/c1-21(2,3)16-8-9-17-15(11-16)12-18(26-17)20(25)23-10-6-7-14(13-23)19(24)22(4)5/h12,14,16H,6-11,13H2,1-5H3.
What are the key properties of 1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-3-carboxamide?
1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-3-carboxamide has a molecular weight of 376.57 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-N,N-dimethylpiperidine-3-carboxamide is sourced from PubChem (CID 60601665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).