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

C17H29N3O2S — CID 59721300

IUPAC3-(2,5-dimethyl-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)C
InChIInChI=1S/C17H29N3O2S/c1-10(2)14(15(21)11(3)4)19-17(22)20(7)9-13-8-18-16(23-13)12(5)6/h8,10-12,14H,9H2,1-7H3,(H,19,22)
InChIKeyKAECQKRVXDFWOQ-UHFFFAOYSA-N
MW339.51 g/mol
LogP3.66
Rot. Bonds7

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

3-(2,5-dimethyl-4-oxohexan-3-yl)-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 59721300) has the molecular formula C17H29N3O2S and a molecular weight of 339.51 g/mol. Its IUPAC name is 3-(2,5-dimethyl-4-oxohexan-3-yl)-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name3-(2,5-dimethyl-4-oxohexan-3-yl)-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]urea
PubChem CID59721300
Molecular FormulaC17H29N3O2S
Molecular Weight339.51 g/mol
Exact Mass339.20
IUPAC Name3-(2,5-dimethyl-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)C
InChIInChI=1S/C17H29N3O2S/c1-10(2)14(15(21)11(3)4)19-17(22)20(7)9-13-8-18-16(23-13)12(5)6/h8,10-12,14H,9H2,1-7H3,(H,19,22)
InChIKeyKAECQKRVXDFWOQ-UHFFFAOYSA-N
XLogP3.66
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethyl-4-oxohexan-3-yl)-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]urea?
The IUPAC name of 3-(2,5-dimethyl-4-oxohexan-3-yl)-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]urea (CID 59721300) is 3-(2,5-dimethyl-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-(2,5-dimethyl-4-oxohexan-3-yl)-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]urea?
The canonical SMILES for 3-(2,5-dimethyl-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)C.
What is the InChIKey of 3-(2,5-dimethyl-4-oxohexan-3-yl)-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]urea?
The InChIKey is KAECQKRVXDFWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-10(2)14(15(21)11(3)4)19-17(22)20(7)9-13-8-18-16(23-13)12(5)6/h8,10-12,14H,9H2,1-7H3,(H,19,22).
What are the key properties of 3-(2,5-dimethyl-4-oxohexan-3-yl)-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]urea?
3-(2,5-dimethyl-4-oxohexan-3-yl)-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 339.51 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethyl-4-oxohexan-3-yl)-1-methyl-1-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 59721300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).