N-methyl-4-[4-methyl-5-(2-methylpropyl)-8-propan-2-yl-2-propyl-4λ6-thiaspiro[3.5]nonan-4-yl]pentan-2-amine

C25H53NS — CID 170288468

IUPACN-methyl-4-[4-methyl-5-(2-methylpropyl)-8-propan-2-yl-2-propyl-4λ6-thiaspiro[3.5]nonan-4-yl]pentan-2-amine
SMILESCCCC1CS2(C)(C(C)CC(C)NC)(C1)CC(C(C)C)CCC2CC(C)C
InChIInChI=1S/C25H53NS/c1-10-11-23-16-27(9,17-23,22(7)15-21(6)26-8)18-24(20(4)5)12-13-25(27)14-19(2)3/h19-26H,10-18H2,1-9H3
InChIKeyVNURUWPLHGMFFW-UHFFFAOYSA-N
MW399.77 g/mol
LogP6.79
Rot. Bonds9

About N-methyl-4-[4-methyl-5-(2-methylpropyl)-8-propan-2-yl-2-propyl-4λ6-thiaspiro[3.5]nonan-4-yl]pentan-2-amine

N-methyl-4-[4-methyl-5-(2-methylpropyl)-8-propan-2-yl-2-propyl-4λ6-thiaspiro[3.5]nonan-4-yl]pentan-2-amine (PubChem CID 170288468) has the molecular formula C25H53NS and a molecular weight of 399.77 g/mol. Its IUPAC name is N-methyl-4-[4-methyl-5-(2-methylpropyl)-8-propan-2-yl-2-propyl-4λ6-thiaspiro[3.5]nonan-4-yl]pentan-2-amine.

Molecular Properties

Compound NameN-methyl-4-[4-methyl-5-(2-methylpropyl)-8-propan-2-yl-2-propyl-4λ6-thiaspiro[3.5]nonan-4-yl]pentan-2-amine
PubChem CID170288468
Molecular FormulaC25H53NS
Molecular Weight399.77 g/mol
Exact Mass399.39
IUPAC NameN-methyl-4-[4-methyl-5-(2-methylpropyl)-8-propan-2-yl-2-propyl-4λ6-thiaspiro[3.5]nonan-4-yl]pentan-2-amine
SMILESCCCC1CS2(C)(C(C)CC(C)NC)(C1)CC(C(C)C)CCC2CC(C)C
InChIInChI=1S/C25H53NS/c1-10-11-23-16-27(9,17-23,22(7)15-21(6)26-8)18-24(20(4)5)12-13-25(27)14-19(2)3/h19-26H,10-18H2,1-9H3
InChIKeyVNURUWPLHGMFFW-UHFFFAOYSA-N
XLogP6.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.77
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-methyl-5-(2-methylpropyl)-8-propan-2-yl-2-propyl-4λ6-thiaspiro[3.5]nonan-4-yl]pentan-2-amine?
The IUPAC name of N-methyl-4-[4-methyl-5-(2-methylpropyl)-8-propan-2-yl-2-propyl-4λ6-thiaspiro[3.5]nonan-4-yl]pentan-2-amine (CID 170288468) is N-methyl-4-[4-methyl-5-(2-methylpropyl)-8-propan-2-yl-2-propyl-4λ6-thiaspiro[3.5]nonan-4-yl]pentan-2-amine.
What is the SMILES notation for N-methyl-4-[4-methyl-5-(2-methylpropyl)-8-propan-2-yl-2-propyl-4λ6-thiaspiro[3.5]nonan-4-yl]pentan-2-amine?
The canonical SMILES for N-methyl-4-[4-methyl-5-(2-methylpropyl)-8-propan-2-yl-2-propyl-4λ6-thiaspiro[3.5]nonan-4-yl]pentan-2-amine is CCCC1CS2(C)(C(C)CC(C)NC)(C1)CC(C(C)C)CCC2CC(C)C.
What is the InChIKey of N-methyl-4-[4-methyl-5-(2-methylpropyl)-8-propan-2-yl-2-propyl-4λ6-thiaspiro[3.5]nonan-4-yl]pentan-2-amine?
The InChIKey is VNURUWPLHGMFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53NS/c1-10-11-23-16-27(9,17-23,22(7)15-21(6)26-8)18-24(20(4)5)12-13-25(27)14-19(2)3/h19-26H,10-18H2,1-9H3.
What are the key properties of N-methyl-4-[4-methyl-5-(2-methylpropyl)-8-propan-2-yl-2-propyl-4λ6-thiaspiro[3.5]nonan-4-yl]pentan-2-amine?
N-methyl-4-[4-methyl-5-(2-methylpropyl)-8-propan-2-yl-2-propyl-4λ6-thiaspiro[3.5]nonan-4-yl]pentan-2-amine has a molecular weight of 399.77 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-methyl-5-(2-methylpropyl)-8-propan-2-yl-2-propyl-4λ6-thiaspiro[3.5]nonan-4-yl]pentan-2-amine is sourced from PubChem (CID 170288468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).