ethyl 4-[[(2S)-butan-2-yl]-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoate

C21H27ClN4O4S — CID 93097351

IUPACethyl 4-[[(2S)-butan-2-yl]-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CCC(=O)Nc1nnc(-c2cccc(Cl)c2)s1)[C@@H](C)CC
InChIInChI=1S/C21H27ClN4O4S/c1-4-14(3)26(18(28)9-10-19(29)30-5-2)12-11-17(27)23-21-25-24-20(31-21)15-7-6-8-16(22)13-15/h6-8,13-14H,4-5,9-12H2,1-3H3,(H,23,25,27)/t14-/m0/s1
InChIKeyUFSAQACECRLNOT-AWEZNQCLSA-N
MW466.99 g/mol
LogP4.16
Rot. Bonds11

About ethyl 4-[[(2S)-butan-2-yl]-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoate

ethyl 4-[[(2S)-butan-2-yl]-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoate (PubChem CID 93097351) has the molecular formula C21H27ClN4O4S and a molecular weight of 466.99 g/mol. Its IUPAC name is ethyl 4-[[(2S)-butan-2-yl]-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-butan-2-yl]-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoate
PubChem CID93097351
Molecular FormulaC21H27ClN4O4S
Molecular Weight466.99 g/mol
Exact Mass466.14
IUPAC Nameethyl 4-[[(2S)-butan-2-yl]-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CCC(=O)Nc1nnc(-c2cccc(Cl)c2)s1)[C@@H](C)CC
InChIInChI=1S/C21H27ClN4O4S/c1-4-14(3)26(18(28)9-10-19(29)30-5-2)12-11-17(27)23-21-25-24-20(31-21)15-7-6-8-16(22)13-15/h6-8,13-14H,4-5,9-12H2,1-3H3,(H,23,25,27)/t14-/m0/s1
InChIKeyUFSAQACECRLNOT-AWEZNQCLSA-N
XLogP4.16
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 4-[[(2R)-butan-2-yl]-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoate
CID 93097350
N-[(2S)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-ethylbenzamide
CID 93097346
N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-methoxybenzamide
CID 92908173
N-[(2R)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-(trifluoromethyl)benzamide
CID 93050630
N-[(2R)-butan-2-yl]-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]heptanamide
CID 93010886
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-(dimethylamino)butanamide
CID 166218686
3-bromo-N-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 3646907
2-amino-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide;hydrochloride
CID 119745185
N-butan-2-yl-N-[3-oxo-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]propyl]benzamide
CID 42737061
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-butan-2-yl-N-[3-[[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-2-phenylbutanamide
CID 3455138
4-amino-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methoxybutanamide
CID 120589978

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-butan-2-yl]-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[(2S)-butan-2-yl]-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoate (CID 93097351) is ethyl 4-[[(2S)-butan-2-yl]-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[(2S)-butan-2-yl]-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[(2S)-butan-2-yl]-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(CCC(=O)Nc1nnc(-c2cccc(Cl)c2)s1)[C@@H](C)CC.
What is the InChIKey of ethyl 4-[[(2S)-butan-2-yl]-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoate?
The InChIKey is UFSAQACECRLNOT-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H27ClN4O4S/c1-4-14(3)26(18(28)9-10-19(29)30-5-2)12-11-17(27)23-21-25-24-20(31-21)15-7-6-8-16(22)13-15/h6-8,13-14H,4-5,9-12H2,1-3H3,(H,23,25,27)/t14-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-butan-2-yl]-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoate?
ethyl 4-[[(2S)-butan-2-yl]-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoate has a molecular weight of 466.99 g/mol, XLogP of 4.16, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-butan-2-yl]-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]amino]-4-oxobutanoate is sourced from PubChem (CID 93097351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).