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

C16H29N3O2S — CID 104944033

IUPACtert-butyl N-[(1S)-1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]ethyl]carbamate
SMILESCCSCCC(C)n1cncc1[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O2S/c1-7-22-9-8-12(2)19-11-17-10-14(19)13(3)18-15(20)21-16(4,5)6/h10-13H,7-9H2,1-6H3,(H,18,20)/t12?,13-/m0/s1
InChIKeyACBOSOOLFCMDKO-ABLWVSNPSA-N
MW327.49 g/mol
LogP4.17
Rot. Bonds7

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

tert-butyl N-[(1S)-1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]ethyl]carbamate (PubChem CID 104944033) has the molecular formula C16H29N3O2S and a molecular weight of 327.49 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]ethyl]carbamate
PubChem CID104944033
Molecular FormulaC16H29N3O2S
Molecular Weight327.49 g/mol
Exact Mass327.20
IUPAC Nametert-butyl N-[(1S)-1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]ethyl]carbamate
SMILESCCSCCC(C)n1cncc1[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O2S/c1-7-22-9-8-12(2)19-11-17-10-14(19)13(3)18-15(20)21-16(4,5)6/h10-13H,7-9H2,1-6H3,(H,18,20)/t12?,13-/m0/s1
InChIKeyACBOSOOLFCMDKO-ABLWVSNPSA-N
XLogP4.17
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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{2-[1-(2-Fluoroethyl)-1H-imidazol-4-yl]-ethyl}-carbamic Acid Tert-Butyl Ester
CID 59383118
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tert-butyl N-[2-[3-(4,4,4-trifluorobutyl)imidazol-4-yl]ethyl]carbamate
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tert-butyl N-[2-[3-(4,4,4-trifluorobutan-2-yl)imidazol-4-yl]ethyl]carbamate
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tert-butyl N-[2-[3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]ethyl]carbamate
CID 106433553
tert-butyl N-[1-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]ethyl]carbamate
CID 114703195
tert-butyl N-[1-[3-(3,3,3-trifluoropropyl)imidazol-4-yl]ethyl]carbamate
CID 114705879
tert-butyl N-[1-[3-(2,2-difluoroethyl)imidazol-4-yl]ethyl]carbamate
CID 114706877
tert-butyl N-[2-[3-(2,2,2-trifluoroethyl)imidazol-4-yl]ethyl]carbamate
CID 114716793
tert-butyl N-[2-[3-(3,3,3-trifluoropropyl)imidazol-4-yl]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]ethyl]carbamate (CID 104944033) is tert-butyl N-[(1S)-1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]ethyl]carbamate is CCSCCC(C)n1cncc1[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S)-1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]ethyl]carbamate?
The InChIKey is ACBOSOOLFCMDKO-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H29N3O2S/c1-7-22-9-8-12(2)19-11-17-10-14(19)13(3)18-15(20)21-16(4,5)6/h10-13H,7-9H2,1-6H3,(H,18,20)/t12?,13-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]ethyl]carbamate has a molecular weight of 327.49 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[3-(4-ethylsulfanylbutan-2-yl)imidazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 104944033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).