tert-butyl N-[(1R)-2-tert-butylsulfanyl-1-[4-(4-cyano-5-methyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]ethyl]carbamate

C20H28N4O4S — CID 51357630

IUPACtert-butyl N-[(1R)-2-tert-butylsulfanyl-1-[4-(4-cyano-5-methyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]ethyl]carbamate
SMILESCc1oc(-c2nc([C@H](CSC(C)(C)C)NC(=O)OC(C)(C)C)oc2C)nc1C#N
InChIInChI=1S/C20H28N4O4S/c1-11-13(9-21)22-17(26-11)15-12(2)27-16(24-15)14(10-29-20(6,7)8)23-18(25)28-19(3,4)5/h14H,10H2,1-8H3,(H,23,25)/t14-/m0/s1
InChIKeyBXIVWRXYXSFPIS-AWEZNQCLSA-N
MW420.54 g/mol
LogP4.92
Rot. Bonds5

About tert-butyl N-[(1R)-2-tert-butylsulfanyl-1-[4-(4-cyano-5-methyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]ethyl]carbamate

tert-butyl N-[(1R)-2-tert-butylsulfanyl-1-[4-(4-cyano-5-methyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]ethyl]carbamate (PubChem CID 51357630) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-tert-butylsulfanyl-1-[4-(4-cyano-5-methyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-tert-butylsulfanyl-1-[4-(4-cyano-5-methyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]ethyl]carbamate
PubChem CID51357630
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Nametert-butyl N-[(1R)-2-tert-butylsulfanyl-1-[4-(4-cyano-5-methyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]ethyl]carbamate
SMILESCc1oc(-c2nc([C@H](CSC(C)(C)C)NC(=O)OC(C)(C)C)oc2C)nc1C#N
InChIInChI=1S/C20H28N4O4S/c1-11-13(9-21)22-17(26-11)15-12(2)27-16(24-15)14(10-29-20(6,7)8)23-18(25)28-19(3,4)5/h14H,10H2,1-8H3,(H,23,25)/t14-/m0/s1
InChIKeyBXIVWRXYXSFPIS-AWEZNQCLSA-N
XLogP4.92
TPSA114.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(1R)-2-tert-butylsulfanyl-1-[4-(4-cyano-5-methyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]ethyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(1R)-2-tert-butylsulfanyl-1-(4-carbamoyl-5-methyl-1,3-oxazol-2-yl)ethyl]carbamate
CID 51357627
5-methyl-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1,3-oxazole-4-carboxylic acid
CID 91758148
methyl 2-[(1S,2R)-1-[[5-bromo-2-[(1R)-2-tert-butylsulfanyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-oxazole-4-carbonyl]amino]-2-hydroxypropyl]-1,3-oxazole-4-carboxylate
CID 101494262
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636
tert-butyl N-[1-(5-methoxyfuran-2-yl)propyl]carbamate
CID 134857276
tert-butyl N-[(1S)-1-(4-cyanothiophen-2-yl)-2-hydroxyethyl]carbamate
CID 163225922
tert-butyl (3S)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86688754
tert-butyl (3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 124559969
methyl 5-methyl-2-[(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carboxylate
CID 15867252
tert-butyl N-[(1R)-1-(4-cyanophenyl)-2-phenylethyl]carbamate
CID 102141553
tert-butyl N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanylmethylsulfanyl]ethyl]carbamate
CID 140643356
tert-butyl N-[(1R)-1-(3-methyl-2,3-dihydro-1,2,4-oxadiazol-5-yl)-2-methylsulfanylethyl]carbamate
CID 70918698

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-tert-butylsulfanyl-1-[4-(4-cyano-5-methyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-tert-butylsulfanyl-1-[4-(4-cyano-5-methyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]ethyl]carbamate (CID 51357630) is tert-butyl N-[(1R)-2-tert-butylsulfanyl-1-[4-(4-cyano-5-methyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-tert-butylsulfanyl-1-[4-(4-cyano-5-methyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-tert-butylsulfanyl-1-[4-(4-cyano-5-methyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]ethyl]carbamate is Cc1oc(-c2nc([C@H](CSC(C)(C)C)NC(=O)OC(C)(C)C)oc2C)nc1C#N.
What is the InChIKey of tert-butyl N-[(1R)-2-tert-butylsulfanyl-1-[4-(4-cyano-5-methyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]ethyl]carbamate?
The InChIKey is BXIVWRXYXSFPIS-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-11-13(9-21)22-17(26-11)15-12(2)27-16(24-15)14(10-29-20(6,7)8)23-18(25)28-19(3,4)5/h14H,10H2,1-8H3,(H,23,25)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(1R)-2-tert-butylsulfanyl-1-[4-(4-cyano-5-methyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]ethyl]carbamate?
tert-butyl N-[(1R)-2-tert-butylsulfanyl-1-[4-(4-cyano-5-methyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]ethyl]carbamate has a molecular weight of 420.54 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-tert-butylsulfanyl-1-[4-(4-cyano-5-methyl-1,3-oxazol-2-yl)-5-methyl-1,3-oxazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 51357630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).