(4R)-N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

C18H24N4O2S — CID 96581370

IUPAC(4R)-N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1cnc(-c2nc(CCN[C@@H]3CCOC4(CCOCC4)C3)cs2)nc1
InChIInChI=1S/C18H24N4O2S/c1-6-20-16(21-7-1)17-22-15(13-25-17)2-8-19-14-3-9-24-18(12-14)4-10-23-11-5-18/h1,6-7,13-14,19H,2-5,8-12H2/t14-/m1/s1
InChIKeyVHRVZLLEKJVZAH-CQSZACIVSA-N
MW360.48 g/mol
LogP2.46
Rot. Bonds5

About (4R)-N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

(4R)-N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 96581370) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is (4R)-N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound Name(4R)-N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID96581370
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name(4R)-N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1cnc(-c2nc(CCN[C@@H]3CCOC4(CCOCC4)C3)cs2)nc1
InChIInChI=1S/C18H24N4O2S/c1-6-20-16(21-7-1)17-22-15(13-25-17)2-8-19-14-3-9-24-18(12-14)4-10-23-11-5-18/h1,6-7,13-14,19H,2-5,8-12H2/t14-/m1/s1
InChIKeyVHRVZLLEKJVZAH-CQSZACIVSA-N
XLogP2.46
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of (4R)-N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine (CID 96581370) is (4R)-N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for (4R)-N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for (4R)-N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine is c1cnc(-c2nc(CCN[C@@H]3CCOC4(CCOCC4)C3)cs2)nc1.
What is the InChIKey of (4R)-N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is VHRVZLLEKJVZAH-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-6-20-16(21-7-1)17-22-15(13-25-17)2-8-19-14-3-9-24-18(12-14)4-10-23-11-5-18/h1,6-7,13-14,19H,2-5,8-12H2/t14-/m1/s1.
What are the key properties of (4R)-N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
(4R)-N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 360.48 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 96581370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).