tert-butyl N-[2-methyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-4-yl]propan-2-yl]carbamate

C17H26N4O2S — CID 112754046

IUPACtert-butyl N-[2-methyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-4-yl]propan-2-yl]carbamate
SMILESCc1nc(Cn2cncc2CC(C)(C)NC(=O)OC(C)(C)C)cs1
InChIInChI=1S/C17H26N4O2S/c1-12-19-13(10-24-12)9-21-11-18-8-14(21)7-17(5,6)20-15(22)23-16(2,3)4/h8,10-11H,7,9H2,1-6H3,(H,20,22)
InChIKeyXVNOLZWRIPXEAZ-UHFFFAOYSA-N
MW350.49 g/mol
LogP3.54
Rot. Bonds5

About tert-butyl N-[2-methyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-4-yl]propan-2-yl]carbamate

tert-butyl N-[2-methyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-4-yl]propan-2-yl]carbamate (PubChem CID 112754046) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-4-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-4-yl]propan-2-yl]carbamate
PubChem CID112754046
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Nametert-butyl N-[2-methyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-4-yl]propan-2-yl]carbamate
SMILESCc1nc(Cn2cncc2CC(C)(C)NC(=O)OC(C)(C)C)cs1
InChIInChI=1S/C17H26N4O2S/c1-12-19-13(10-24-12)9-21-11-18-8-14(21)7-17(5,6)20-15(22)23-16(2,3)4/h8,10-11H,7,9H2,1-6H3,(H,20,22)
InChIKeyXVNOLZWRIPXEAZ-UHFFFAOYSA-N
XLogP3.54
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-methyl-1-[3-[(2-methylphenyl)methyl]imidazol-4-yl]propan-2-yl]carbamate
CID 112754038
N-methyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-4-yl]propan-2-amine
CID 114708165
tert-butyl N-[2-methyl-1-[3-[(3-methylcyclohexyl)methyl]imidazol-4-yl]propan-2-yl]carbamate
CID 112754109
tert-butyl N-[1-[3-(4-hydroxycyclohexyl)imidazol-4-yl]-2-methylpropan-2-yl]carbamate
CID 112754089
tert-butyl N-[1-[3-(3-fluoro-4-methylphenyl)imidazol-4-yl]-2-methylpropan-2-yl]carbamate
CID 112754022
tert-butyl N-[(3-but-2-ynylimidazol-4-yl)methyl]carbamate
CID 114707490
tert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]carbamate
CID 107252707
tert-butyl N-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]carbamate
CID 114703197
ethyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]imidazol-1-yl]acetate
CID 114704301
tert-butyl N-[(3-tert-butylimidazol-4-yl)methyl]carbamate
CID 114703682
tert-butyl N-[2-[3-(2,2-difluoroethyl)imidazol-4-yl]propan-2-yl]carbamate
CID 114706880
tert-butyl N-[[3-(3-aminopropyl)imidazol-4-yl]methyl]carbamate
CID 114704399

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-4-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-4-yl]propan-2-yl]carbamate (CID 112754046) is tert-butyl N-[2-methyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-4-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-4-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-4-yl]propan-2-yl]carbamate is Cc1nc(Cn2cncc2CC(C)(C)NC(=O)OC(C)(C)C)cs1.
What is the InChIKey of tert-butyl N-[2-methyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-4-yl]propan-2-yl]carbamate?
The InChIKey is XVNOLZWRIPXEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-12-19-13(10-24-12)9-21-11-18-8-14(21)7-17(5,6)20-15(22)23-16(2,3)4/h8,10-11H,7,9H2,1-6H3,(H,20,22).
What are the key properties of tert-butyl N-[2-methyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-4-yl]propan-2-yl]carbamate?
tert-butyl N-[2-methyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-4-yl]propan-2-yl]carbamate has a molecular weight of 350.49 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-1-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazol-4-yl]propan-2-yl]carbamate is sourced from PubChem (CID 112754046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).