1-ethyl-3-[5-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(oxan-4-yloxy)-3-pyridinyl]-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-pyridinyl]urea

C28H29N9O4S — CID 67287715

IUPAC1-ethyl-3-[5-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(oxan-4-yloxy)-3-pyridinyl]-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
SMILESCCNC(=O)Nc1cc(-c2nc(-c3cnn(C)c3)cs2)c(-c2cc(-c3nnc(C)o3)cnc2OC2CCOCC2)cn1
InChIInChI=1S/C28H29N9O4S/c1-4-29-28(38)34-24-10-21(27-33-23(15-42-27)18-12-32-37(3)14-18)22(13-30-24)20-9-17(25-36-35-16(2)40-25)11-31-26(20)41-19-5-7-39-8-6-19/h9-15,19H,4-8H2,1-3H3,(H2,29,30,34,38)
InChIKeyRMKGAWFJVRWWNZ-UHFFFAOYSA-N
MW587.67 g/mol
LogP4.73
Rot. Bonds8

About 1-ethyl-3-[5-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(oxan-4-yloxy)-3-pyridinyl]-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-pyridinyl]urea

1-ethyl-3-[5-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(oxan-4-yloxy)-3-pyridinyl]-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-pyridinyl]urea (PubChem CID 67287715) has the molecular formula C28H29N9O4S and a molecular weight of 587.67 g/mol. Its IUPAC name is 1-ethyl-3-[5-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(oxan-4-yloxy)-3-pyridinyl]-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-pyridinyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(oxan-4-yloxy)-3-pyridinyl]-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
PubChem CID67287715
Molecular FormulaC28H29N9O4S
Molecular Weight587.67 g/mol
Exact Mass587.21
IUPAC Name1-ethyl-3-[5-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(oxan-4-yloxy)-3-pyridinyl]-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-pyridinyl]urea
SMILESCCNC(=O)Nc1cc(-c2nc(-c3cnn(C)c3)cs2)c(-c2cc(-c3nnc(C)o3)cnc2OC2CCOCC2)cn1
InChIInChI=1S/C28H29N9O4S/c1-4-29-28(38)34-24-10-21(27-33-23(15-42-27)18-12-32-37(3)14-18)22(13-30-24)20-9-17(25-36-35-16(2)40-25)11-31-26(20)41-19-5-7-39-8-6-19/h9-15,19H,4-8H2,1-3H3,(H2,29,30,34,38)
InChIKeyRMKGAWFJVRWWNZ-UHFFFAOYSA-N
XLogP4.73
TPSA155.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.67
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-ethyl-3-[5-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(oxan-4-yloxy)-3-pyridinyl]-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-pyridinyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(oxan-4-yloxy)-3-pyridinyl]-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?
The IUPAC name of 1-ethyl-3-[5-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(oxan-4-yloxy)-3-pyridinyl]-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-pyridinyl]urea (CID 67287715) is 1-ethyl-3-[5-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(oxan-4-yloxy)-3-pyridinyl]-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-pyridinyl]urea.
What is the SMILES notation for 1-ethyl-3-[5-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(oxan-4-yloxy)-3-pyridinyl]-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?
The canonical SMILES for 1-ethyl-3-[5-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(oxan-4-yloxy)-3-pyridinyl]-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-pyridinyl]urea is CCNC(=O)Nc1cc(-c2nc(-c3cnn(C)c3)cs2)c(-c2cc(-c3nnc(C)o3)cnc2OC2CCOCC2)cn1.
What is the InChIKey of 1-ethyl-3-[5-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(oxan-4-yloxy)-3-pyridinyl]-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?
The InChIKey is RMKGAWFJVRWWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O4S/c1-4-29-28(38)34-24-10-21(27-33-23(15-42-27)18-12-32-37(3)14-18)22(13-30-24)20-9-17(25-36-35-16(2)40-25)11-31-26(20)41-19-5-7-39-8-6-19/h9-15,19H,4-8H2,1-3H3,(H2,29,30,34,38).
What are the key properties of 1-ethyl-3-[5-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(oxan-4-yloxy)-3-pyridinyl]-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-pyridinyl]urea?
1-ethyl-3-[5-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(oxan-4-yloxy)-3-pyridinyl]-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-pyridinyl]urea has a molecular weight of 587.67 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-[5-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(oxan-4-yloxy)-3-pyridinyl]-4-[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-2-pyridinyl]urea is sourced from PubChem (CID 67287715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).