1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(2-methoxy-2-methylpropyl)-1-methylurea

C14H25N3O2S — CID 126426040

IUPAC1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(2-methoxy-2-methylpropyl)-1-methylurea
SMILESCOC(C)(C)CNC(=O)N(C)[C@@H](C)c1nc(C)sc1C
InChIInChI=1S/C14H25N3O2S/c1-9(12-10(2)20-11(3)16-12)17(6)13(18)15-8-14(4,5)19-7/h9H,8H2,1-7H3,(H,15,18)/t9-/m0/s1
InChIKeyVSBNLKDWGKMOOO-VIFPVBQESA-N
MW299.44 g/mol
LogP2.89
Rot. Bonds5

About 1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(2-methoxy-2-methylpropyl)-1-methylurea

1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(2-methoxy-2-methylpropyl)-1-methylurea (PubChem CID 126426040) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(2-methoxy-2-methylpropyl)-1-methylurea.

Molecular Properties

Compound Name1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(2-methoxy-2-methylpropyl)-1-methylurea
PubChem CID126426040
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(2-methoxy-2-methylpropyl)-1-methylurea
SMILESCOC(C)(C)CNC(=O)N(C)[C@@H](C)c1nc(C)sc1C
InChIInChI=1S/C14H25N3O2S/c1-9(12-10(2)20-11(3)16-12)17(6)13(18)15-8-14(4,5)19-7/h9H,8H2,1-7H3,(H,15,18)/t9-/m0/s1
InChIKeyVSBNLKDWGKMOOO-VIFPVBQESA-N
XLogP2.89
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(2-methoxy-2-methylpropyl)-1-methylurea?
The IUPAC name of 1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(2-methoxy-2-methylpropyl)-1-methylurea (CID 126426040) is 1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(2-methoxy-2-methylpropyl)-1-methylurea.
What is the SMILES notation for 1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(2-methoxy-2-methylpropyl)-1-methylurea?
The canonical SMILES for 1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(2-methoxy-2-methylpropyl)-1-methylurea is COC(C)(C)CNC(=O)N(C)[C@@H](C)c1nc(C)sc1C.
What is the InChIKey of 1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(2-methoxy-2-methylpropyl)-1-methylurea?
The InChIKey is VSBNLKDWGKMOOO-VIFPVBQESA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-9(12-10(2)20-11(3)16-12)17(6)13(18)15-8-14(4,5)19-7/h9H,8H2,1-7H3,(H,15,18)/t9-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(2-methoxy-2-methylpropyl)-1-methylurea?
1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(2-methoxy-2-methylpropyl)-1-methylurea has a molecular weight of 299.44 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-(2-methoxy-2-methylpropyl)-1-methylurea is sourced from PubChem (CID 126426040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).