tert-butyl-[1-[5-methoxy-4-(1,3-oxazol-5-yl)-2-(1,3,4-thiadiazol-2-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid

C23H29N5O5S — CID 121363268

IUPACtert-butyl-[1-[5-methoxy-4-(1,3-oxazol-5-yl)-2-(1,3,4-thiadiazol-2-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCOc1cc(NC(=O)C(CC(C)C)N(C(=O)O)C(C)(C)C)c(-c2nncs2)cc1-c1cnco1
InChIInChI=1S/C23H29N5O5S/c1-13(2)7-17(28(22(30)31)23(3,4)5)20(29)26-16-9-18(32-6)15(19-10-24-11-33-19)8-14(16)21-27-25-12-34-21/h8-13,17H,7H2,1-6H3,(H,26,29)(H,30,31)
InChIKeyGNFOLPBWTCRYLG-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.00
Rot. Bonds8

About tert-butyl-[1-[5-methoxy-4-(1,3-oxazol-5-yl)-2-(1,3,4-thiadiazol-2-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid

tert-butyl-[1-[5-methoxy-4-(1,3-oxazol-5-yl)-2-(1,3,4-thiadiazol-2-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid (PubChem CID 121363268) has the molecular formula C23H29N5O5S and a molecular weight of 487.58 g/mol. Its IUPAC name is tert-butyl-[1-[5-methoxy-4-(1,3-oxazol-5-yl)-2-(1,3,4-thiadiazol-2-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[5-methoxy-4-(1,3-oxazol-5-yl)-2-(1,3,4-thiadiazol-2-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid
PubChem CID121363268
Molecular FormulaC23H29N5O5S
Molecular Weight487.58 g/mol
Exact Mass487.19
IUPAC Nametert-butyl-[1-[5-methoxy-4-(1,3-oxazol-5-yl)-2-(1,3,4-thiadiazol-2-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCOc1cc(NC(=O)C(CC(C)C)N(C(=O)O)C(C)(C)C)c(-c2nncs2)cc1-c1cnco1
InChIInChI=1S/C23H29N5O5S/c1-13(2)7-17(28(22(30)31)23(3,4)5)20(29)26-16-9-18(32-6)15(19-10-24-11-33-19)8-14(16)21-27-25-12-34-21/h8-13,17H,7H2,1-6H3,(H,26,29)(H,30,31)
InChIKeyGNFOLPBWTCRYLG-UHFFFAOYSA-N
XLogP5.00
TPSA130.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-(2-methyl-1-thiophen-2-ylpropan-2-yl)oxamide
CID 10111541
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-[(2-thiophen-2-ylacetyl)amino]propan-2-yl]oxamide
CID 20766507
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-[(2-thiophen-3-ylacetyl)amino]propan-2-yl]oxamide
CID 20766508
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-(thiophene-2-carbonylamino)propan-2-yl]oxamide
CID 20766566
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-(thiophene-3-carbonylamino)propan-2-yl]oxamide
CID 20766567
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-2-yl]oxamide
CID 20766586
N'-[1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
CID 20766610
N'-[1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
CID 20766620
N'-[1-[4-[(2,5-dimethylpyrazole-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
CID 20766661
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-(2-thiophen-2-ylpropan-2-yl)oxamide
CID 20766844
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[1-[4-[(4-methoxythiophene-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl]oxamide
CID 20766852
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-N'-[2-methyl-1-oxo-1-[3-(2-oxopropylamino)pyrrolidin-1-yl]propan-2-yl]oxamide
CID 22058543

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[5-methoxy-4-(1,3-oxazol-5-yl)-2-(1,3,4-thiadiazol-2-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[5-methoxy-4-(1,3-oxazol-5-yl)-2-(1,3,4-thiadiazol-2-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid (CID 121363268) is tert-butyl-[1-[5-methoxy-4-(1,3-oxazol-5-yl)-2-(1,3,4-thiadiazol-2-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[5-methoxy-4-(1,3-oxazol-5-yl)-2-(1,3,4-thiadiazol-2-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[5-methoxy-4-(1,3-oxazol-5-yl)-2-(1,3,4-thiadiazol-2-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid is COc1cc(NC(=O)C(CC(C)C)N(C(=O)O)C(C)(C)C)c(-c2nncs2)cc1-c1cnco1.
What is the InChIKey of tert-butyl-[1-[5-methoxy-4-(1,3-oxazol-5-yl)-2-(1,3,4-thiadiazol-2-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The InChIKey is GNFOLPBWTCRYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5S/c1-13(2)7-17(28(22(30)31)23(3,4)5)20(29)26-16-9-18(32-6)15(19-10-24-11-33-19)8-14(16)21-27-25-12-34-21/h8-13,17H,7H2,1-6H3,(H,26,29)(H,30,31).
What are the key properties of tert-butyl-[1-[5-methoxy-4-(1,3-oxazol-5-yl)-2-(1,3,4-thiadiazol-2-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
tert-butyl-[1-[5-methoxy-4-(1,3-oxazol-5-yl)-2-(1,3,4-thiadiazol-2-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid has a molecular weight of 487.58 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[5-methoxy-4-(1,3-oxazol-5-yl)-2-(1,3,4-thiadiazol-2-yl)anilino]-4-methyl-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 121363268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).