tert-butyl 2-[[(3R)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C24H26N6O5S — CID 175917656

IUPACtert-butyl 2-[[(3R)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2cccc(C(=O)N[C@H](CC#N)CC(=O)Nc3nc(C)c(C(=O)OC(C)(C)C)s3)c2)no1
InChIInChI=1S/C24H26N6O5S/c1-13-19(22(33)34-24(3,4)5)36-23(26-13)29-18(31)12-17(9-10-25)28-21(32)16-8-6-7-15(11-16)20-27-14(2)35-30-20/h6-8,11,17H,9,12H2,1-5H3,(H,28,32)(H,26,29,31)/t17-/m1/s1
InChIKeyJWARYBLHAASYGT-QGZVFWFLSA-N
MW510.58 g/mol
LogP3.81
Rot. Bonds8

About tert-butyl 2-[[(3R)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

tert-butyl 2-[[(3R)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 175917656) has the molecular formula C24H26N6O5S and a molecular weight of 510.58 g/mol. Its IUPAC name is tert-butyl 2-[[(3R)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(3R)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID175917656
Molecular FormulaC24H26N6O5S
Molecular Weight510.58 g/mol
Exact Mass510.17
IUPAC Nametert-butyl 2-[[(3R)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2cccc(C(=O)N[C@H](CC#N)CC(=O)Nc3nc(C)c(C(=O)OC(C)(C)C)s3)c2)no1
InChIInChI=1S/C24H26N6O5S/c1-13-19(22(33)34-24(3,4)5)36-23(26-13)29-18(31)12-17(9-10-25)28-21(32)16-8-6-7-15(11-16)20-27-14(2)35-30-20/h6-8,11,17H,9,12H2,1-5H3,(H,28,32)(H,26,29,31)/t17-/m1/s1
InChIKeyJWARYBLHAASYGT-QGZVFWFLSA-N
XLogP3.81
TPSA160.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[[(3R)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

propan-2-yl 2-[[(3S)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]-methylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 168974335
ethyl 4-methyl-2-[[3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-piperidin-4-ylpropanoyl]amino]-1,3-thiazole-5-carboxylate;formic acid
CID 174051162
4-[3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-1-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]-3-oxopropyl]-1-methylpiperidin-1-ium-1-carboxylate
CID 176657500
N-methylpropan-1-amine;propyl 4-methyl-2-[3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoylamino]-1,3-thiazole-5-carboxylate
CID 168974367
3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[3-[[4-methyl-5-(1-phenylethenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 168974642
tert-butyl 2-[[(2S)-2-hydroxy-3-[[7-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-1-yl]amino]propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 168974432
ethyl 2-[3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoylamino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 168974399
acetonitrile;tert-butyl 4-methyl-2-(propanoylamino)-1,3-thiazole-5-carboxylate;3-(1-methylpyrazol-4-yl)-N-(methylsulfanylmethyl)benzamide
CID 168974191
N-[(3S)-1-[(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)amino]-6-(methylamino)-1-oxohexan-3-yl]-3-chloro-5-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 168974687
azane;N-[3-[[5-[(E)-3-methoxyprop-1-enyl]-4-methyl-1,3-thiazol-2-yl]amino]-3-oxopropyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 175917675
methyl 1-methyl-3-[3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]propanoylamino]pyrazole-5-carboxylate
CID 168974513
ethyl 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoate
CID 53429626

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(3R)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of tert-butyl 2-[[(3R)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 175917656) is tert-butyl 2-[[(3R)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(3R)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-[[(3R)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2cccc(C(=O)N[C@H](CC#N)CC(=O)Nc3nc(C)c(C(=O)OC(C)(C)C)s3)c2)no1.
What is the InChIKey of tert-butyl 2-[[(3R)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is JWARYBLHAASYGT-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H26N6O5S/c1-13-19(22(33)34-24(3,4)5)36-23(26-13)29-18(31)12-17(9-10-25)28-21(32)16-8-6-7-15(11-16)20-27-14(2)35-30-20/h6-8,11,17H,9,12H2,1-5H3,(H,28,32)(H,26,29,31)/t17-/m1/s1.
What are the key properties of tert-butyl 2-[[(3R)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
tert-butyl 2-[[(3R)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 510.58 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(3R)-4-cyano-3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]butanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 175917656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).