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

C18H24N4O2S — CID 70784689

IUPACN-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1cnc(-c2nc(CCNC3CCOC4(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
InChIKeyVHRVZLLEKJVZAH-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.46
Rot. Bonds5

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

N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 70784689) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID70784689
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC NameN-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESc1cnc(-c2nc(CCNC3CCOC4(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
InChIKeyVHRVZLLEKJVZAH-UHFFFAOYSA-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 N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine (CID 70784689) is 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 N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine is c1cnc(-c2nc(CCNC3CCOC4(CCOCC4)C3)cs2)nc1.
What is the InChIKey of N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is VHRVZLLEKJVZAH-UHFFFAOYSA-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.
What are the key properties of N-[2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
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 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 70784689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).