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

C15H25N3O4S — CID 104952098

IUPACtert-butyl N-[2-[3-(1,1-dioxothian-4-yl)imidazol-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cncn1C1CCS(=O)(=O)CC1
InChIInChI=1S/C15H25N3O4S/c1-15(2,3)22-14(19)17-7-4-13-10-16-11-18(13)12-5-8-23(20,21)9-6-12/h10-12H,4-9H2,1-3H3,(H,17,19)
InChIKeyIMPPNKCPVAKREF-UHFFFAOYSA-N
MW343.45 g/mol
LogP1.70
Rot. Bonds4

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

tert-butyl N-[2-[3-(1,1-dioxothian-4-yl)imidazol-4-yl]ethyl]carbamate (PubChem CID 104952098) has the molecular formula C15H25N3O4S and a molecular weight of 343.45 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(1,1-dioxothian-4-yl)imidazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(1,1-dioxothian-4-yl)imidazol-4-yl]ethyl]carbamate
PubChem CID104952098
Molecular FormulaC15H25N3O4S
Molecular Weight343.45 g/mol
Exact Mass343.16
IUPAC Nametert-butyl N-[2-[3-(1,1-dioxothian-4-yl)imidazol-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1cncn1C1CCS(=O)(=O)CC1
InChIInChI=1S/C15H25N3O4S/c1-15(2,3)22-14(19)17-7-4-13-10-16-11-18(13)12-5-8-23(20,21)9-6-12/h10-12H,4-9H2,1-3H3,(H,17,19)
InChIKeyIMPPNKCPVAKREF-UHFFFAOYSA-N
XLogP1.70
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-[3-(1-methylpiperidin-4-yl)imidazol-4-yl]ethyl]carbamate
CID 104951999
tert-butyl N-[2-[3-(3-ethyl-2-methylcyclopentyl)imidazol-4-yl]ethyl]carbamate
CID 104952220
tert-butyl N-[1-[3-(4-hydroxycyclohexyl)imidazol-4-yl]-2-methylpropan-2-yl]carbamate
CID 112754089
tert-butyl N-[2-[3-(1-cyclobutylethyl)imidazol-4-yl]ethyl]carbamate
CID 114722724
tert-butyl N-[2-[3-[(1-methylpiperidin-3-yl)methyl]imidazol-4-yl]ethyl]carbamate
CID 104952122
tert-butyl N-[2-(3-pentan-3-ylimidazol-4-yl)ethyl]carbamate
CID 114717278
tert-butyl N-[2-[3-(2-methylprop-2-enyl)imidazol-4-yl]ethyl]carbamate
CID 114722685
tert-butyl N-[2-(3-prop-2-enylimidazol-4-yl)ethyl]carbamate
CID 102013627
tert-butyl N-[2-[3-(1,4-dioxan-2-ylmethyl)imidazol-4-yl]ethyl]carbamate
CID 104952107
tert-butyl N-[[3-(2-methoxycyclopentyl)imidazol-4-yl]methyl]carbamate
CID 114705588
tert-butyl N-[(1R)-1-(3-cyclopropylimidazol-4-yl)ethyl]carbamate
CID 114986138
tert-butyl N-[2-[3-[2-(oxan-2-yl)ethyl]imidazol-4-yl]ethyl]carbamate
CID 106000286

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(1,1-dioxothian-4-yl)imidazol-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(1,1-dioxothian-4-yl)imidazol-4-yl]ethyl]carbamate (CID 104952098) is tert-butyl N-[2-[3-(1,1-dioxothian-4-yl)imidazol-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(1,1-dioxothian-4-yl)imidazol-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(1,1-dioxothian-4-yl)imidazol-4-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1cncn1C1CCS(=O)(=O)CC1.
What is the InChIKey of tert-butyl N-[2-[3-(1,1-dioxothian-4-yl)imidazol-4-yl]ethyl]carbamate?
The InChIKey is IMPPNKCPVAKREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4S/c1-15(2,3)22-14(19)17-7-4-13-10-16-11-18(13)12-5-8-23(20,21)9-6-12/h10-12H,4-9H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[2-[3-(1,1-dioxothian-4-yl)imidazol-4-yl]ethyl]carbamate?
tert-butyl N-[2-[3-(1,1-dioxothian-4-yl)imidazol-4-yl]ethyl]carbamate has a molecular weight of 343.45 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(1,1-dioxothian-4-yl)imidazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 104952098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).