tert-butyl N-[1-[3-(2-methylsulfinylpropyl)imidazol-4-yl]ethyl]carbamate

C14H25N3O3S — CID 114707567

IUPACtert-butyl N-[1-[3-(2-methylsulfinylpropyl)imidazol-4-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cncn1CC(C)S(C)=O
InChIInChI=1S/C14H25N3O3S/c1-10(21(6)19)8-17-9-15-7-12(17)11(2)16-13(18)20-14(3,4)5/h7,9-11H,8H2,1-6H3,(H,16,18)
InChIKeyKLIUCTLNQJSLQR-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.24
Rot. Bonds5

About tert-butyl N-[1-[3-(2-methylsulfinylpropyl)imidazol-4-yl]ethyl]carbamate

tert-butyl N-[1-[3-(2-methylsulfinylpropyl)imidazol-4-yl]ethyl]carbamate (PubChem CID 114707567) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(2-methylsulfinylpropyl)imidazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(2-methylsulfinylpropyl)imidazol-4-yl]ethyl]carbamate
PubChem CID114707567
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Nametert-butyl N-[1-[3-(2-methylsulfinylpropyl)imidazol-4-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cncn1CC(C)S(C)=O
InChIInChI=1S/C14H25N3O3S/c1-10(21(6)19)8-17-9-15-7-12(17)11(2)16-13(18)20-14(3,4)5/h7,9-11H,8H2,1-6H3,(H,16,18)
InChIKeyKLIUCTLNQJSLQR-UHFFFAOYSA-N
XLogP2.24
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[3-(2-methylsulfinylpropyl)imidazol-4-yl]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1S)-1-[3-(2,3-dimethylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114986323
tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate
CID 114986134
tert-butyl N-[(1R)-1-[3-(2,2-dimethylpropyl)imidazol-4-yl]ethyl]carbamate
CID 114986245
tert-butyl N-[(1S)-1-[3-(2-ethoxypropyl)imidazol-4-yl]ethyl]carbamate
CID 104943808
tert-butyl N-[1-[3-(2-ethoxypropyl)imidazol-4-yl]ethyl]carbamate
CID 114707455
tert-butyl N-[1-[3-(3-methylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114702803
tert-butyl N-[(1R)-1-[3-(3-methylbutyl)imidazol-4-yl]ethyl]carbamate
CID 114986113
tert-butyl N-[(1R)-1-[3-(2-cyclopropylpropyl)imidazol-4-yl]ethyl]carbamate
CID 114986351
tert-butyl N-[1-(3-prop-2-ynylimidazol-4-yl)ethyl]carbamate
CID 114704246
tert-butyl N-[(1R)-1-(3-butylimidazol-4-yl)ethyl]carbamate
CID 114986110
methyl 3-[5-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]propanoate
CID 114986247
tert-butyl N-[[3-(2-methylsulfinylpropyl)imidazol-4-yl]methyl]carbamate
CID 114707568

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(2-methylsulfinylpropyl)imidazol-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(2-methylsulfinylpropyl)imidazol-4-yl]ethyl]carbamate (CID 114707567) is tert-butyl N-[1-[3-(2-methylsulfinylpropyl)imidazol-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(2-methylsulfinylpropyl)imidazol-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(2-methylsulfinylpropyl)imidazol-4-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1cncn1CC(C)S(C)=O.
What is the InChIKey of tert-butyl N-[1-[3-(2-methylsulfinylpropyl)imidazol-4-yl]ethyl]carbamate?
The InChIKey is KLIUCTLNQJSLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3S/c1-10(21(6)19)8-17-9-15-7-12(17)11(2)16-13(18)20-14(3,4)5/h7,9-11H,8H2,1-6H3,(H,16,18).
What are the key properties of tert-butyl N-[1-[3-(2-methylsulfinylpropyl)imidazol-4-yl]ethyl]carbamate?
tert-butyl N-[1-[3-(2-methylsulfinylpropyl)imidazol-4-yl]ethyl]carbamate has a molecular weight of 315.44 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(2-methylsulfinylpropyl)imidazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 114707567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).