1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]urea

C17H24N4O2S — CID 166368105

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]urea
SMILESCC1CCc2nc(CNC(=O)Nc3cc(C(C)(C)C)on3)sc2C1
InChIInChI=1S/C17H24N4O2S/c1-10-5-6-11-12(7-10)24-15(19-11)9-18-16(22)20-14-8-13(23-21-14)17(2,3)4/h8,10H,5-7,9H2,1-4H3,(H2,18,20,21,22)
InChIKeyRSVOBFLNFHXZHF-UHFFFAOYSA-N
MW348.47 g/mol
LogP3.88
Rot. Bonds3

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]urea (PubChem CID 166368105) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]urea
PubChem CID166368105
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]urea
SMILESCC1CCc2nc(CNC(=O)Nc3cc(C(C)(C)C)on3)sc2C1
InChIInChI=1S/C17H24N4O2S/c1-10-5-6-11-12(7-10)24-15(19-11)9-18-16(22)20-14-8-13(23-21-14)17(2,3)4/h8,10H,5-7,9H2,1-4H3,(H2,18,20,21,22)
InChIKeyRSVOBFLNFHXZHF-UHFFFAOYSA-N
XLogP3.88
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-ylmethyl)-3-(5-ethyl-1,2-oxazol-3-yl)urea
CID 138027802
2-methyl-N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]cyclopropan-1-amine
CID 115870421
5-methyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2-oxazole-3-carboxamide
CID 16953633
4-[[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]methyl]benzoic acid
CID 108812303
methyl 2-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]acetate
CID 13489713
4-tert-butyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 739433
4-[[[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methylamino]methyl]oxane-4-carboxamide
CID 99696424
N-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-3-nitroaniline
CID 97332599
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(2-methylphenyl)methyl]urea
CID 108812444
1-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 136530579
CID 58990227
CID 58990227
2-(3,4-dimethoxyphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 16911849

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]urea (CID 166368105) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]urea is CC1CCc2nc(CNC(=O)Nc3cc(C(C)(C)C)on3)sc2C1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]urea?
The InChIKey is RSVOBFLNFHXZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-10-5-6-11-12(7-10)24-15(19-11)9-18-16(22)20-14-8-13(23-21-14)17(2,3)4/h8,10H,5-7,9H2,1-4H3,(H2,18,20,21,22).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]urea has a molecular weight of 348.47 g/mol, XLogP of 3.88, 3 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-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]urea is sourced from PubChem (CID 166368105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).