1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(3-methyl-4-pyridinyl)sulfanyl]phenyl]urea

C20H22N4O2S — CID 25015898

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(3-methyl-4-pyridinyl)sulfanyl]phenyl]urea
SMILESCc1cnccc1Sc1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1
InChIInChI=1S/C20H22N4O2S/c1-13-12-21-10-9-16(13)27-15-7-5-14(6-8-15)22-19(25)23-18-11-17(26-24-18)20(2,3)4/h5-12H,1-4H3,(H2,22,23,24,25)
InChIKeyWFBGXNIMCQEGOX-UHFFFAOYSA-N
MW382.49 g/mol
LogP5.47
Rot. Bonds4

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(3-methyl-4-pyridinyl)sulfanyl]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(3-methyl-4-pyridinyl)sulfanyl]phenyl]urea (PubChem CID 25015898) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(3-methyl-4-pyridinyl)sulfanyl]phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(3-methyl-4-pyridinyl)sulfanyl]phenyl]urea
PubChem CID25015898
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(3-methyl-4-pyridinyl)sulfanyl]phenyl]urea
SMILESCc1cnccc1Sc1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1
InChIInChI=1S/C20H22N4O2S/c1-13-12-21-10-9-16(13)27-15-7-5-14(6-8-15)22-19(25)23-18-11-17(26-24-18)20(2,3)4/h5-12H,1-4H3,(H2,22,23,24,25)
InChIKeyWFBGXNIMCQEGOX-UHFFFAOYSA-N
XLogP5.47
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(3-methyl-4-pyridinyl)sulfanyl]phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(3-methyl-4-pyridinyl)sulfanyl]phenyl]urea (CID 25015898) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(3-methyl-4-pyridinyl)sulfanyl]phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(3-methyl-4-pyridinyl)sulfanyl]phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(3-methyl-4-pyridinyl)sulfanyl]phenyl]urea is Cc1cnccc1Sc1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(3-methyl-4-pyridinyl)sulfanyl]phenyl]urea?
The InChIKey is WFBGXNIMCQEGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-13-12-21-10-9-16(13)27-15-7-5-14(6-8-15)22-19(25)23-18-11-17(26-24-18)20(2,3)4/h5-12H,1-4H3,(H2,22,23,24,25).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(3-methyl-4-pyridinyl)sulfanyl]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(3-methyl-4-pyridinyl)sulfanyl]phenyl]urea has a molecular weight of 382.49 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[(3-methyl-4-pyridinyl)sulfanyl]phenyl]urea is sourced from PubChem (CID 25015898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).