ethyl 4-[[(2S,3R)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]carbamoylamino]benzoate

C24H27N5O4S — CID 93100362

IUPACethyl 4-[[(2S,3R)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N[C@H](C(=O)Nc2nnc(-c3ccccc3)s2)[C@H](C)CC)cc1
InChIInChI=1S/C24H27N5O4S/c1-4-15(3)19(20(30)27-24-29-28-21(34-24)16-9-7-6-8-10-16)26-23(32)25-18-13-11-17(12-14-18)22(31)33-5-2/h6-15,19H,4-5H2,1-3H3,(H2,25,26,32)(H,27,29,30)/t15-,19+/m1/s1
InChIKeyDNGZVRGPDHKIGN-BEFAXECRSA-N
MW481.58 g/mol
LogP4.56
Rot. Bonds9

About ethyl 4-[[(2S,3R)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]carbamoylamino]benzoate

ethyl 4-[[(2S,3R)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]carbamoylamino]benzoate (PubChem CID 93100362) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is ethyl 4-[[(2S,3R)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2S,3R)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]carbamoylamino]benzoate
PubChem CID93100362
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Nameethyl 4-[[(2S,3R)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N[C@H](C(=O)Nc2nnc(-c3ccccc3)s2)[C@H](C)CC)cc1
InChIInChI=1S/C24H27N5O4S/c1-4-15(3)19(20(30)27-24-29-28-21(34-24)16-9-7-6-8-10-16)26-23(32)25-18-13-11-17(12-14-18)22(31)33-5-2/h6-15,19H,4-5H2,1-3H3,(H2,25,26,32)(H,27,29,30)/t15-,19+/m1/s1
InChIKeyDNGZVRGPDHKIGN-BEFAXECRSA-N
XLogP4.56
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[(2S,3R)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]carbamoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanamide
CID 42757934
2-[(4-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 4669965
(2S,3R)-2-[(4-cyanophenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 93100429
(2R,3S)-3-methyl-2-[(2-methylphenyl)carbamoylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 7349924
ethyl 4-[[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]benzoate
CID 3256290
2-[(3,5-dimethoxyphenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 42662296
N-[(2R,3S)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]benzamide
CID 7361927
(2S,3R)-3-methyl-2-[(3-methylphenyl)carbamoylamino]-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 92517038
ethyl 4-[[3-methyl-2-[(2-methylphenyl)carbamoylamino]pentanoyl]amino]benzoate
CID 42707295
N-[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]-2-[(4-ethoxyphenyl)carbamoylamino]-3-methylpentanamide
CID 3373022
(2S,3S)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylpentanamide
CID 98370144
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3,4-dimethylphenyl)carbamoylamino]-3-methylpentanamide
CID 4276915

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S,3R)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[(2S,3R)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]carbamoylamino]benzoate (CID 93100362) is ethyl 4-[[(2S,3R)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[(2S,3R)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[(2S,3R)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)N[C@H](C(=O)Nc2nnc(-c3ccccc3)s2)[C@H](C)CC)cc1.
What is the InChIKey of ethyl 4-[[(2S,3R)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]carbamoylamino]benzoate?
The InChIKey is DNGZVRGPDHKIGN-BEFAXECRSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-4-15(3)19(20(30)27-24-29-28-21(34-24)16-9-7-6-8-10-16)26-23(32)25-18-13-11-17(12-14-18)22(31)33-5-2/h6-15,19H,4-5H2,1-3H3,(H2,25,26,32)(H,27,29,30)/t15-,19+/m1/s1.
What are the key properties of ethyl 4-[[(2S,3R)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]carbamoylamino]benzoate?
ethyl 4-[[(2S,3R)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]carbamoylamino]benzoate has a molecular weight of 481.58 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S,3R)-3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]carbamoylamino]benzoate is sourced from PubChem (CID 93100362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).