ethyl 5-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-1,3,4-thiadiazole-2-carboxylate

C18H25ClN6O4S — CID 135283720

IUPACethyl 5-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(N2CC[C@@H](NC(=O)c3nc(Cl)c(CC)[nH]3)[C@@H](OCC)C2)s1
InChIInChI=1S/C18H25ClN6O4S/c1-4-10-13(19)22-14(20-10)15(26)21-11-7-8-25(9-12(11)28-5-2)18-24-23-16(30-18)17(27)29-6-3/h11-12H,4-9H2,1-3H3,(H,20,22)(H,21,26)/t11-,12+/m1/s1
InChIKeyRTERITQZCUXPJP-NEPJUHHUSA-N
MW456.96 g/mol
LogP2.07
Rot. Bonds8

About ethyl 5-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-1,3,4-thiadiazole-2-carboxylate

ethyl 5-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 135283720) has the molecular formula C18H25ClN6O4S and a molecular weight of 456.96 g/mol. Its IUPAC name is ethyl 5-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-1,3,4-thiadiazole-2-carboxylate
PubChem CID135283720
Molecular FormulaC18H25ClN6O4S
Molecular Weight456.96 g/mol
Exact Mass456.13
IUPAC Nameethyl 5-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(N2CC[C@@H](NC(=O)c3nc(Cl)c(CC)[nH]3)[C@@H](OCC)C2)s1
InChIInChI=1S/C18H25ClN6O4S/c1-4-10-13(19)22-14(20-10)15(26)21-11-7-8-25(9-12(11)28-5-2)18-24-23-16(30-18)17(27)29-6-3/h11-12H,4-9H2,1-3H3,(H,20,22)(H,21,26)/t11-,12+/m1/s1
InChIKeyRTERITQZCUXPJP-NEPJUHHUSA-N
XLogP2.07
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 5-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-1,3,4-thiadiazole-2-carboxylate 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

ethyl 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-formyl-1,3-thiazole-5-carboxylate
CID 87445741
methyl 5-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-hydroxypiperidin-1-yl]-1,3,4-thiadiazole-2-carboxylate
CID 145283500
N-[(3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide
CID 135283672
ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2,2-difluoroethylcarbamoyl)-1,3-thiazole-5-carboxylate
CID 86648839
N-[(3S)-1-(1,3-benzothiazol-2-yl)-3-ethoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide
CID 143829236
2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-propanoyl-1,3-thiazole-5-carboxylic acid
CID 140558097
ethyl 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(2,2-difluoroethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 87444988
4-chloro-5-ethyl-N-[(3S,4R)-1-[5-[(1S)-1-hydroxyethyl]-1,3,4-thiadiazol-2-yl]-3-methoxypiperidin-4-yl]-1H-imidazole-2-carboxamide
CID 135283684
2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxamide
CID 59615481
2-[(3R,4S)-4-[(4-chloro-5-methyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 140558084
2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(2,2-difluoroethoxy)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 75581672
methyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-2-oxoacetate
CID 86648668

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-1,3,4-thiadiazole-2-carboxylate (CID 135283720) is ethyl 5-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nnc(N2CC[C@@H](NC(=O)c3nc(Cl)c(CC)[nH]3)[C@@H](OCC)C2)s1.
What is the InChIKey of ethyl 5-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is RTERITQZCUXPJP-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H25ClN6O4S/c1-4-10-13(19)22-14(20-10)15(26)21-11-7-8-25(9-12(11)28-5-2)18-24-23-16(30-18)17(27)29-6-3/h11-12H,4-9H2,1-3H3,(H,20,22)(H,21,26)/t11-,12+/m1/s1.
What are the key properties of ethyl 5-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 456.96 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 135283720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).