(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone

C24H38N2O2S — CID 60604928

IUPAC(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
SMILESCC(C)(C)C1CCc2sc(C(=O)N3CCC(CCN4CCOCC4)CC3)cc2C1
InChIInChI=1S/C24H38N2O2S/c1-24(2,3)20-4-5-21-19(16-20)17-22(29-21)23(27)26-10-7-18(8-11-26)6-9-25-12-14-28-15-13-25/h17-18,20H,4-16H2,1-3H3
InChIKeySSCXTWUBWRVNCM-UHFFFAOYSA-N
MW418.65 g/mol
LogP4.47
Rot. Bonds4

About (5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone

(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone (PubChem CID 60604928) has the molecular formula C24H38N2O2S and a molecular weight of 418.65 g/mol. Its IUPAC name is (5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
PubChem CID60604928
Molecular FormulaC24H38N2O2S
Molecular Weight418.65 g/mol
Exact Mass418.27
IUPAC Name(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone
SMILESCC(C)(C)C1CCc2sc(C(=O)N3CCC(CCN4CCOCC4)CC3)cc2C1
InChIInChI=1S/C24H38N2O2S/c1-24(2,3)20-4-5-21-19(16-20)17-22(29-21)23(27)26-10-7-18(8-11-26)6-9-25-12-14-28-15-13-25/h17-18,20H,4-16H2,1-3H3
InChIKeySSCXTWUBWRVNCM-UHFFFAOYSA-N
XLogP4.47
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.65
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone?
The IUPAC name of (5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone (CID 60604928) is (5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone?
The canonical SMILES for (5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone is CC(C)(C)C1CCc2sc(C(=O)N3CCC(CCN4CCOCC4)CC3)cc2C1.
What is the InChIKey of (5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone?
The InChIKey is SSCXTWUBWRVNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O2S/c1-24(2,3)20-4-5-21-19(16-20)17-22(29-21)23(27)26-10-7-18(8-11-26)6-9-25-12-14-28-15-13-25/h17-18,20H,4-16H2,1-3H3.
What are the key properties of (5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone?
(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone has a molecular weight of 418.65 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 60604928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).