1-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea

C15H25N3O2S — CID 95932267

IUPAC1-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCO[C@@]1(C)C[C@H](N(C)C(=O)NCc2cnc(C)s2)C1(C)C
InChIInChI=1S/C15H25N3O2S/c1-10-16-8-11(21-10)9-17-13(19)18(5)12-7-15(4,20-6)14(12,2)3/h8,12H,7,9H2,1-6H3,(H,17,19)/t12-,15-/m0/s1
InChIKeyMSCWENXQIRGOJT-WFASDCNBSA-N
MW311.45 g/mol
LogP2.80
Rot. Bonds4

About 1-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea

1-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (PubChem CID 95932267) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.

Molecular Properties

Compound Name1-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
PubChem CID95932267
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name1-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
SMILESCO[C@@]1(C)C[C@H](N(C)C(=O)NCc2cnc(C)s2)C1(C)C
InChIInChI=1S/C15H25N3O2S/c1-10-16-8-11(21-10)9-17-13(19)18(5)12-7-15(4,20-6)14(12,2)3/h8,12H,7,9H2,1-6H3,(H,17,19)/t12-,15-/m0/s1
InChIKeyMSCWENXQIRGOJT-WFASDCNBSA-N
XLogP2.80
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The IUPAC name of 1-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea (CID 95932267) is 1-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea.
What is the SMILES notation for 1-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The canonical SMILES for 1-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is CO[C@@]1(C)C[C@H](N(C)C(=O)NCc2cnc(C)s2)C1(C)C.
What is the InChIKey of 1-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
The InChIKey is MSCWENXQIRGOJT-WFASDCNBSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-10-16-8-11(21-10)9-17-13(19)18(5)12-7-15(4,20-6)14(12,2)3/h8,12H,7,9H2,1-6H3,(H,17,19)/t12-,15-/m0/s1.
What are the key properties of 1-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea?
1-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea has a molecular weight of 311.45 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea is sourced from PubChem (CID 95932267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).