ethyl 4-[[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate

C21H28N4O4S — CID 42757638

IUPACethyl 4-[[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(C(=O)Nc1nnc(-c2cccc(C)c2)s1)C(C)CC
InChIInChI=1S/C21H28N4O4S/c1-5-14(4)18(22-16(26)10-11-17(27)29-6-2)19(28)23-21-25-24-20(30-21)15-9-7-8-13(3)12-15/h7-9,12,14,18H,5-6,10-11H2,1-4H3,(H,22,26)(H,23,25,28)
InChIKeyGIBLXCMTNNXHPV-UHFFFAOYSA-N
MW432.55 g/mol
LogP3.33
Rot. Bonds10

About ethyl 4-[[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate

ethyl 4-[[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate (PubChem CID 42757638) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is ethyl 4-[[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate
PubChem CID42757638
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Nameethyl 4-[[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(C(=O)Nc1nnc(-c2cccc(C)c2)s1)C(C)CC
InChIInChI=1S/C21H28N4O4S/c1-5-14(4)18(22-16(26)10-11-17(27)29-6-2)19(28)23-21-25-24-20(30-21)15-9-7-8-13(3)12-15/h7-9,12,14,18H,5-6,10-11H2,1-4H3,(H,22,26)(H,23,25,28)
InChIKeyGIBLXCMTNNXHPV-UHFFFAOYSA-N
XLogP3.33
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S)-2-(3-chloropropanoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 7237038
2-acetamido-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 3926710
N-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]heptanamide
CID 4006863
ethyl 4-[[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate
CID 4005632
ethyl 4-[[1-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate
CID 3303989
N-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]thiophene-2-carboxamide
CID 42757626
N-[(2R,3R)-3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]cyclopropanecarboxamide
CID 7495569
ethyl 2-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylacetate
CID 16815345
2-[(2-methoxyacetyl)amino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3681606
(2R,3S)-3-methyl-2-(pentanoylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 7338677
N-[(2S,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]decanamide
CID 98396989
ethyl 2-[(2R)-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]sulfanylacetate
CID 7163816

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate (CID 42757638) is ethyl 4-[[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)NC(C(=O)Nc1nnc(-c2cccc(C)c2)s1)C(C)CC.
What is the InChIKey of ethyl 4-[[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate?
The InChIKey is GIBLXCMTNNXHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-5-14(4)18(22-16(26)10-11-17(27)29-6-2)19(28)23-21-25-24-20(30-21)15-9-7-8-13(3)12-15/h7-9,12,14,18H,5-6,10-11H2,1-4H3,(H,22,26)(H,23,25,28).
What are the key properties of ethyl 4-[[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate?
ethyl 4-[[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate has a molecular weight of 432.55 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 42757638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).