1-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea

C20H27N3O3S — CID 126791849

IUPAC1-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea
SMILESCc1cnc(C(C)NC(=O)Nc2ccc(C)c(OCC3CCOCC3)c2)s1
InChIInChI=1S/C20H27N3O3S/c1-13-4-5-17(10-18(13)26-12-16-6-8-25-9-7-16)23-20(24)22-15(3)19-21-11-14(2)27-19/h4-5,10-11,15-16H,6-9,12H2,1-3H3,(H2,22,23,24)
InChIKeyOXFZNYPJFMDXQU-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.45
Rot. Bonds6

About 1-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea

1-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea (PubChem CID 126791849) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea
PubChem CID126791849
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name1-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea
SMILESCc1cnc(C(C)NC(=O)Nc2ccc(C)c(OCC3CCOCC3)c2)s1
InChIInChI=1S/C20H27N3O3S/c1-13-4-5-17(10-18(13)26-12-16-6-8-25-9-7-16)23-20(24)22-15(3)19-21-11-14(2)27-19/h4-5,10-11,15-16H,6-9,12H2,1-3H3,(H2,22,23,24)
InChIKeyOXFZNYPJFMDXQU-UHFFFAOYSA-N
XLogP4.45
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea?
The IUPAC name of 1-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea (CID 126791849) is 1-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea.
What is the SMILES notation for 1-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea?
The canonical SMILES for 1-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea is Cc1cnc(C(C)NC(=O)Nc2ccc(C)c(OCC3CCOCC3)c2)s1.
What is the InChIKey of 1-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea?
The InChIKey is OXFZNYPJFMDXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-13-4-5-17(10-18(13)26-12-16-6-8-25-9-7-16)23-20(24)22-15(3)19-21-11-14(2)27-19/h4-5,10-11,15-16H,6-9,12H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea?
1-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea has a molecular weight of 389.52 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(oxan-4-ylmethoxy)phenyl]-3-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]urea is sourced from PubChem (CID 126791849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).