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

C20H25ClN4O4S — CID 4005632

IUPACethyl 4-[[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)C(C)CC
InChIInChI=1S/C20H25ClN4O4S/c1-4-12(3)17(22-15(26)10-11-16(27)29-5-2)18(28)23-20-25-24-19(30-20)13-6-8-14(21)9-7-13/h6-9,12,17H,4-5,10-11H2,1-3H3,(H,22,26)(H,23,25,28)
InChIKeyBVNYKJBRCDYCEF-UHFFFAOYSA-N
MW452.96 g/mol
LogP3.67
Rot. Bonds10

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

ethyl 4-[[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate (PubChem CID 4005632) has the molecular formula C20H25ClN4O4S and a molecular weight of 452.96 g/mol. Its IUPAC name is ethyl 4-[[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate
PubChem CID4005632
Molecular FormulaC20H25ClN4O4S
Molecular Weight452.96 g/mol
Exact Mass452.13
IUPAC Nameethyl 4-[[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC(C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)C(C)CC
InChIInChI=1S/C20H25ClN4O4S/c1-4-12(3)17(22-15(26)10-11-16(27)29-5-2)18(28)23-20-25-24-19(30-20)13-6-8-14(21)9-7-13/h6-9,12,17H,4-5,10-11H2,1-3H3,(H,22,26)(H,23,25,28)
InChIKeyBVNYKJBRCDYCEF-UHFFFAOYSA-N
XLogP3.67
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate with MolForge

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Related Compounds

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
ethyl 4-[[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoate
CID 42757638
N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]octanamide
CID 4679515
N-[(2S,3R)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopentan-2-yl]heptanamide
CID 7283084
3,5-dichloro-N-[(2S,3R)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 93100064
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[(2-phenylmethoxyacetyl)amino]pentanamide
CID 42757546
N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]thiophene-2-carboxamide
CID 42757531
2,4-dichloro-N-[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 42662182
(2R,3S)-2-(3-chloropropanoylamino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 7399289
(2S,3R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide
CID 92516940
4-chloro-N-[1-[[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]benzamide
CID 42757733
N-[(2S,3S)-1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]furan-2-carboxamide
CID 7411771

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate (CID 4005632) is ethyl 4-[[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)NC(C(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)C(C)CC.
What is the InChIKey of ethyl 4-[[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate?
The InChIKey is BVNYKJBRCDYCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O4S/c1-4-12(3)17(22-15(26)10-11-16(27)29-5-2)18(28)23-20-25-24-19(30-20)13-6-8-14(21)9-7-13/h6-9,12,17H,4-5,10-11H2,1-3H3,(H,22,26)(H,23,25,28).
What are the key properties of ethyl 4-[[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate?
ethyl 4-[[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate has a molecular weight of 452.96 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 4005632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).