3-(2-hydroxy-5-methyl-4-oxohexan-3-yl)-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]urea

C16H27N3O3S — CID 59721397

IUPAC3-(2-hydroxy-5-methyl-4-oxohexan-3-yl)-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]urea
SMILESCC(C)C(=O)C(NC(=O)N(C)Cc1cnc(C(C)C)s1)C(C)O
InChIInChI=1S/C16H27N3O3S/c1-9(2)14(21)13(11(5)20)18-16(22)19(6)8-12-7-17-15(23-12)10(3)4/h7,9-11,13,20H,8H2,1-6H3,(H,18,22)
InChIKeyFGNILKUEJXMMMU-UHFFFAOYSA-N
MW341.48 g/mol
LogP2.38
Rot. Bonds7

About 3-(2-hydroxy-5-methyl-4-oxohexan-3-yl)-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]urea

3-(2-hydroxy-5-methyl-4-oxohexan-3-yl)-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 59721397) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is 3-(2-hydroxy-5-methyl-4-oxohexan-3-yl)-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name3-(2-hydroxy-5-methyl-4-oxohexan-3-yl)-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]urea
PubChem CID59721397
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name3-(2-hydroxy-5-methyl-4-oxohexan-3-yl)-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]urea
SMILESCC(C)C(=O)C(NC(=O)N(C)Cc1cnc(C(C)C)s1)C(C)O
InChIInChI=1S/C16H27N3O3S/c1-9(2)14(21)13(11(5)20)18-16(22)19(6)8-12-7-17-15(23-12)10(3)4/h7,9-11,13,20H,8H2,1-6H3,(H,18,22)
InChIKeyFGNILKUEJXMMMU-UHFFFAOYSA-N
XLogP2.38
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-5-methyl-4-oxohexan-3-yl)-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]urea?
The IUPAC name of 3-(2-hydroxy-5-methyl-4-oxohexan-3-yl)-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]urea (CID 59721397) is 3-(2-hydroxy-5-methyl-4-oxohexan-3-yl)-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]urea.
What is the SMILES notation for 3-(2-hydroxy-5-methyl-4-oxohexan-3-yl)-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]urea?
The canonical SMILES for 3-(2-hydroxy-5-methyl-4-oxohexan-3-yl)-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]urea is CC(C)C(=O)C(NC(=O)N(C)Cc1cnc(C(C)C)s1)C(C)O.
What is the InChIKey of 3-(2-hydroxy-5-methyl-4-oxohexan-3-yl)-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]urea?
The InChIKey is FGNILKUEJXMMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-9(2)14(21)13(11(5)20)18-16(22)19(6)8-12-7-17-15(23-12)10(3)4/h7,9-11,13,20H,8H2,1-6H3,(H,18,22).
What are the key properties of 3-(2-hydroxy-5-methyl-4-oxohexan-3-yl)-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]urea?
3-(2-hydroxy-5-methyl-4-oxohexan-3-yl)-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 341.48 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-5-methyl-4-oxohexan-3-yl)-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 59721397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).