1-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea

C22H24N6O3S — CID 18772005

IUPAC1-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
SMILESO=C(Nc1cccc(CN2CCC3(CC2)OCCO3)n1)Nc1csc(-c2ccncc2)n1
InChIInChI=1S/C22H24N6O3S/c29-21(27-19-15-32-20(25-19)16-4-8-23-9-5-16)26-18-3-1-2-17(24-18)14-28-10-6-22(7-11-28)30-12-13-31-22/h1-5,8-9,15H,6-7,10-14H2,(H2,24,26,27,29)
InChIKeyWCAVPBKABAVUJC-UHFFFAOYSA-N
MW452.54 g/mol
LogP3.58
Rot. Bonds5

About 1-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea

1-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea (PubChem CID 18772005) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 1-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea.

Molecular Properties

Compound Name1-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
PubChem CID18772005
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC Name1-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea
SMILESO=C(Nc1cccc(CN2CCC3(CC2)OCCO3)n1)Nc1csc(-c2ccncc2)n1
InChIInChI=1S/C22H24N6O3S/c29-21(27-19-15-32-20(25-19)16-4-8-23-9-5-16)26-18-3-1-2-17(24-18)14-28-10-6-22(7-11-28)30-12-13-31-22/h1-5,8-9,15H,6-7,10-14H2,(H2,24,26,27,29)
InChIKeyWCAVPBKABAVUJC-UHFFFAOYSA-N
XLogP3.58
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea (CID 18772005) is 1-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea is O=C(Nc1cccc(CN2CCC3(CC2)OCCO3)n1)Nc1csc(-c2ccncc2)n1.
What is the InChIKey of 1-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?
The InChIKey is WCAVPBKABAVUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c29-21(27-19-15-32-20(25-19)16-4-8-23-9-5-16)26-18-3-1-2-17(24-18)14-28-10-6-22(7-11-28)30-12-13-31-22/h1-5,8-9,15H,6-7,10-14H2,(H2,24,26,27,29).
What are the key properties of 1-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea?
1-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea has a molecular weight of 452.54 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-2-pyridinyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 18772005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).