4-[2-(5λ4-thiaspiro[4.5]decan-8-ylamino)propyl]-N-propan-2-yl-6λ4-thiaspiro[5.5]undecan-3-amine

C25H50N2S2 — CID 129121446

IUPAC4-[2-(5λ4-thiaspiro[4.5]decan-8-ylamino)propyl]-N-propan-2-yl-6λ4-thiaspiro[5.5]undecan-3-amine
SMILESCC(C)NC1CCS2(CCCCC2)CC1CC(C)NC1CCS2(CCCC2)CC1
InChIInChI=1S/C25H50N2S2/c1-21(2)26-25-11-18-29(14-5-4-6-15-29)20-23(25)19-22(3)27-24-9-16-28(17-10-24)12-7-8-13-28/h21-27H,4-20H2,1-3H3
InChIKeyKNUQJHFDJZZOIQ-UHFFFAOYSA-N
MW442.82 g/mol
LogP5.49
Rot. Bonds6

About 4-[2-(5λ4-thiaspiro[4.5]decan-8-ylamino)propyl]-N-propan-2-yl-6λ4-thiaspiro[5.5]undecan-3-amine

4-[2-(5λ4-thiaspiro[4.5]decan-8-ylamino)propyl]-N-propan-2-yl-6λ4-thiaspiro[5.5]undecan-3-amine (PubChem CID 129121446) has the molecular formula C25H50N2S2 and a molecular weight of 442.82 g/mol. Its IUPAC name is 4-[2-(5λ4-thiaspiro[4.5]decan-8-ylamino)propyl]-N-propan-2-yl-6λ4-thiaspiro[5.5]undecan-3-amine.

Molecular Properties

Compound Name4-[2-(5λ4-thiaspiro[4.5]decan-8-ylamino)propyl]-N-propan-2-yl-6λ4-thiaspiro[5.5]undecan-3-amine
PubChem CID129121446
Molecular FormulaC25H50N2S2
Molecular Weight442.82 g/mol
Exact Mass442.34
IUPAC Name4-[2-(5λ4-thiaspiro[4.5]decan-8-ylamino)propyl]-N-propan-2-yl-6λ4-thiaspiro[5.5]undecan-3-amine
SMILESCC(C)NC1CCS2(CCCCC2)CC1CC(C)NC1CCS2(CCCC2)CC1
InChIInChI=1S/C25H50N2S2/c1-21(2)26-25-11-18-29(14-5-4-6-15-29)20-23(25)19-22(3)27-24-9-16-28(17-10-24)12-7-8-13-28/h21-27H,4-20H2,1-3H3
InChIKeyKNUQJHFDJZZOIQ-UHFFFAOYSA-N
XLogP5.49
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.82
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5λ4-thiaspiro[4.5]decan-8-ylamino)propyl]-N-propan-2-yl-6λ4-thiaspiro[5.5]undecan-3-amine?
The IUPAC name of 4-[2-(5λ4-thiaspiro[4.5]decan-8-ylamino)propyl]-N-propan-2-yl-6λ4-thiaspiro[5.5]undecan-3-amine (CID 129121446) is 4-[2-(5λ4-thiaspiro[4.5]decan-8-ylamino)propyl]-N-propan-2-yl-6λ4-thiaspiro[5.5]undecan-3-amine.
What is the SMILES notation for 4-[2-(5λ4-thiaspiro[4.5]decan-8-ylamino)propyl]-N-propan-2-yl-6λ4-thiaspiro[5.5]undecan-3-amine?
The canonical SMILES for 4-[2-(5λ4-thiaspiro[4.5]decan-8-ylamino)propyl]-N-propan-2-yl-6λ4-thiaspiro[5.5]undecan-3-amine is CC(C)NC1CCS2(CCCCC2)CC1CC(C)NC1CCS2(CCCC2)CC1.
What is the InChIKey of 4-[2-(5λ4-thiaspiro[4.5]decan-8-ylamino)propyl]-N-propan-2-yl-6λ4-thiaspiro[5.5]undecan-3-amine?
The InChIKey is KNUQJHFDJZZOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50N2S2/c1-21(2)26-25-11-18-29(14-5-4-6-15-29)20-23(25)19-22(3)27-24-9-16-28(17-10-24)12-7-8-13-28/h21-27H,4-20H2,1-3H3.
What are the key properties of 4-[2-(5λ4-thiaspiro[4.5]decan-8-ylamino)propyl]-N-propan-2-yl-6λ4-thiaspiro[5.5]undecan-3-amine?
4-[2-(5λ4-thiaspiro[4.5]decan-8-ylamino)propyl]-N-propan-2-yl-6λ4-thiaspiro[5.5]undecan-3-amine has a molecular weight of 442.82 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5λ4-thiaspiro[4.5]decan-8-ylamino)propyl]-N-propan-2-yl-6λ4-thiaspiro[5.5]undecan-3-amine is sourced from PubChem (CID 129121446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).