2-[methyl-[[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]cycloheptyl]methyl]amino]ethanol

C29H44N2OS — CID 123535175

IUPAC2-[methyl-[[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]cycloheptyl]methyl]amino]ethanol
SMILESCN(CCO)CC1CCCC(Cc2nc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cs2)CC1
InChIInChI=1S/C29H44N2OS/c1-28(2)13-14-29(3,4)25-18-23(11-12-24(25)28)26-20-33-27(30-26)17-21-7-6-8-22(10-9-21)19-31(5)15-16-32/h11-12,18,20-22,32H,6-10,13-17,19H2,1-5H3
InChIKeyOZDQRSUBOWWGSE-UHFFFAOYSA-N
MW468.75 g/mol
LogP6.82
Rot. Bonds7

About 2-[methyl-[[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]cycloheptyl]methyl]amino]ethanol

2-[methyl-[[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]cycloheptyl]methyl]amino]ethanol (PubChem CID 123535175) has the molecular formula C29H44N2OS and a molecular weight of 468.75 g/mol. Its IUPAC name is 2-[methyl-[[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]cycloheptyl]methyl]amino]ethanol.

Molecular Properties

Compound Name2-[methyl-[[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]cycloheptyl]methyl]amino]ethanol
PubChem CID123535175
Molecular FormulaC29H44N2OS
Molecular Weight468.75 g/mol
Exact Mass468.32
IUPAC Name2-[methyl-[[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]cycloheptyl]methyl]amino]ethanol
SMILESCN(CCO)CC1CCCC(Cc2nc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cs2)CC1
InChIInChI=1S/C29H44N2OS/c1-28(2)13-14-29(3,4)25-18-23(11-12-24(25)28)26-20-33-27(30-26)17-21-7-6-8-22(10-9-21)19-31(5)15-16-32/h11-12,18,20-22,32H,6-10,13-17,19H2,1-5H3
InChIKeyOZDQRSUBOWWGSE-UHFFFAOYSA-N
XLogP6.82
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.75
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[methyl-[[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]cycloheptyl]methyl]amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]cycloheptyl]methyl]amino]ethanol?
The IUPAC name of 2-[methyl-[[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]cycloheptyl]methyl]amino]ethanol (CID 123535175) is 2-[methyl-[[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]cycloheptyl]methyl]amino]ethanol.
What is the SMILES notation for 2-[methyl-[[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]cycloheptyl]methyl]amino]ethanol?
The canonical SMILES for 2-[methyl-[[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]cycloheptyl]methyl]amino]ethanol is CN(CCO)CC1CCCC(Cc2nc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cs2)CC1.
What is the InChIKey of 2-[methyl-[[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]cycloheptyl]methyl]amino]ethanol?
The InChIKey is OZDQRSUBOWWGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2OS/c1-28(2)13-14-29(3,4)25-18-23(11-12-24(25)28)26-20-33-27(30-26)17-21-7-6-8-22(10-9-21)19-31(5)15-16-32/h11-12,18,20-22,32H,6-10,13-17,19H2,1-5H3.
What are the key properties of 2-[methyl-[[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]cycloheptyl]methyl]amino]ethanol?
2-[methyl-[[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]cycloheptyl]methyl]amino]ethanol has a molecular weight of 468.75 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[4-[[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-thiazol-2-yl]methyl]cycloheptyl]methyl]amino]ethanol is sourced from PubChem (CID 123535175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).