tert-butyl N-[[(5R)-3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate

C19H22N4O4S — CID 100685574

IUPACtert-butyl N-[[(5R)-3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CC(C(=O)Nc2nc(-c3ccccc3)cs2)=NO1
InChIInChI=1S/C19H22N4O4S/c1-19(2,3)26-18(25)20-10-13-9-14(23-27-13)16(24)22-17-21-15(11-28-17)12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,20,25)(H,21,22,24)/t13-/m1/s1
InChIKeyPPUQVCLLDWNNCB-CYBMUJFWSA-N
MW402.48 g/mol
LogP3.42
Rot. Bonds5

About tert-butyl N-[[(5R)-3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate

tert-butyl N-[[(5R)-3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate (PubChem CID 100685574) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is tert-butyl N-[[(5R)-3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(5R)-3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate
PubChem CID100685574
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Nametert-butyl N-[[(5R)-3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@H]1CC(C(=O)Nc2nc(-c3ccccc3)cs2)=NO1
InChIInChI=1S/C19H22N4O4S/c1-19(2,3)26-18(25)20-10-13-9-14(23-27-13)16(24)22-17-21-15(11-28-17)12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,20,25)(H,21,22,24)/t13-/m1/s1
InChIKeyPPUQVCLLDWNNCB-CYBMUJFWSA-N
XLogP3.42
TPSA101.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[[(5S)-3-(ethylcarbamoyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate
CID 97308010
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CID 51965289
tert-butyl N-[(4-phenyl-1,3-thiazol-2-yl)amino]carbamate
CID 89465893
tert-butyl N-[(5S)-5-amino-6-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]hexyl]carbamate
CID 156819595
tert-butyl N-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 139371491
methyl N-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]carbamate
CID 47299409
tert-butyl N-[(2S,3R)-1-oxo-3-phenylmethoxy-1-[(4-phenyl-1,3-thiazol-2-yl)amino]butan-2-yl]carbamate
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tert-butyl N-[2-[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]carbamate
CID 139370768
2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 576996
benzyl N-[(2S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]heptan-2-yl]carbamate
CID 59028964
tert-butyl N-[2-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]carbamothioylamino]ethyl]carbamate
CID 84560225
tert-butyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]hexan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(5R)-3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(5R)-3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate (CID 100685574) is tert-butyl N-[[(5R)-3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(5R)-3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(5R)-3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@H]1CC(C(=O)Nc2nc(-c3ccccc3)cs2)=NO1.
What is the InChIKey of tert-butyl N-[[(5R)-3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate?
The InChIKey is PPUQVCLLDWNNCB-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-19(2,3)26-18(25)20-10-13-9-14(23-27-13)16(24)22-17-21-15(11-28-17)12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3,(H,20,25)(H,21,22,24)/t13-/m1/s1.
What are the key properties of tert-butyl N-[[(5R)-3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate?
tert-butyl N-[[(5R)-3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate has a molecular weight of 402.48 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(5R)-3-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate is sourced from PubChem (CID 100685574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).