1-(2-butoxyethyl)-3-(7-cyclohexa-1,3-dien-1-yl-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl)-1-ethylurea

C22H30N4O3S — CID 146653033

IUPAC1-(2-butoxyethyl)-3-(7-cyclohexa-1,3-dien-1-yl-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl)-1-ethylurea
SMILESCCCCOCCN(CC)C(=O)Nc1nc2c(OC)ncc(C3=CC=CCC3)c2s1
InChIInChI=1S/C22H30N4O3S/c1-4-6-13-29-14-12-26(5-2)22(27)25-21-24-18-19(30-21)17(15-23-20(18)28-3)16-10-8-7-9-11-16/h7-8,10,15H,4-6,9,11-14H2,1-3H3,(H,24,25,27)
InChIKeySBGHDCUBOKRIGX-UHFFFAOYSA-N
MW430.57 g/mol
LogP5.10
Rot. Bonds10

About 1-(2-butoxyethyl)-3-(7-cyclohexa-1,3-dien-1-yl-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl)-1-ethylurea

1-(2-butoxyethyl)-3-(7-cyclohexa-1,3-dien-1-yl-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl)-1-ethylurea (PubChem CID 146653033) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-3-(7-cyclohexa-1,3-dien-1-yl-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl)-1-ethylurea.

Molecular Properties

Compound Name1-(2-butoxyethyl)-3-(7-cyclohexa-1,3-dien-1-yl-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl)-1-ethylurea
PubChem CID146653033
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name1-(2-butoxyethyl)-3-(7-cyclohexa-1,3-dien-1-yl-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl)-1-ethylurea
SMILESCCCCOCCN(CC)C(=O)Nc1nc2c(OC)ncc(C3=CC=CCC3)c2s1
InChIInChI=1S/C22H30N4O3S/c1-4-6-13-29-14-12-26(5-2)22(27)25-21-24-18-19(30-21)17(15-23-20(18)28-3)16-10-8-7-9-11-16/h7-8,10,15H,4-6,9,11-14H2,1-3H3,(H,24,25,27)
InChIKeySBGHDCUBOKRIGX-UHFFFAOYSA-N
XLogP5.10
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethyl)-3-(7-cyclohexa-1,3-dien-1-yl-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl)-1-ethylurea?
The IUPAC name of 1-(2-butoxyethyl)-3-(7-cyclohexa-1,3-dien-1-yl-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl)-1-ethylurea (CID 146653033) is 1-(2-butoxyethyl)-3-(7-cyclohexa-1,3-dien-1-yl-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl)-1-ethylurea.
What is the SMILES notation for 1-(2-butoxyethyl)-3-(7-cyclohexa-1,3-dien-1-yl-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl)-1-ethylurea?
The canonical SMILES for 1-(2-butoxyethyl)-3-(7-cyclohexa-1,3-dien-1-yl-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl)-1-ethylurea is CCCCOCCN(CC)C(=O)Nc1nc2c(OC)ncc(C3=CC=CCC3)c2s1.
What is the InChIKey of 1-(2-butoxyethyl)-3-(7-cyclohexa-1,3-dien-1-yl-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl)-1-ethylurea?
The InChIKey is SBGHDCUBOKRIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-4-6-13-29-14-12-26(5-2)22(27)25-21-24-18-19(30-21)17(15-23-20(18)28-3)16-10-8-7-9-11-16/h7-8,10,15H,4-6,9,11-14H2,1-3H3,(H,24,25,27).
What are the key properties of 1-(2-butoxyethyl)-3-(7-cyclohexa-1,3-dien-1-yl-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl)-1-ethylurea?
1-(2-butoxyethyl)-3-(7-cyclohexa-1,3-dien-1-yl-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl)-1-ethylurea has a molecular weight of 430.57 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-3-(7-cyclohexa-1,3-dien-1-yl-4-methoxy-[1,3]thiazolo[4,5-c]pyridin-2-yl)-1-ethylurea is sourced from PubChem (CID 146653033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).