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

C19H24ClF2N5O4S — CID 87444988

IUPACethyl 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
SMILESCCOC(=O)c1cnc(N2CC[C@@H](NC(=O)c3nc(Cl)c(CC)[nH]3)[C@@H](OCC(F)F)C2)s1
InChIInChI=1S/C19H24ClF2N5O4S/c1-3-10-15(20)26-16(24-10)17(28)25-11-5-6-27(8-12(11)31-9-14(21)22)19-23-7-13(32-19)18(29)30-4-2/h7,11-12,14H,3-6,8-9H2,1-2H3,(H,24,26)(H,25,28)/t11-,12+/m1/s1
InChIKeyLKRJIMDNCJOCST-NEPJUHHUSA-N
MW491.95 g/mol
LogP2.92
Rot. Bonds9

About 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

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 (PubChem CID 87444988) has the molecular formula C19H24ClF2N5O4S and a molecular weight of 491.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID87444988
Molecular FormulaC19H24ClF2N5O4S
Molecular Weight491.95 g/mol
Exact Mass491.12
IUPAC Nameethyl 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
SMILESCCOC(=O)c1cnc(N2CC[C@@H](NC(=O)c3nc(Cl)c(CC)[nH]3)[C@@H](OCC(F)F)C2)s1
InChIInChI=1S/C19H24ClF2N5O4S/c1-3-10-15(20)26-16(24-10)17(28)25-11-5-6-27(8-12(11)31-9-14(21)22)19-23-7-13(32-19)18(29)30-4-2/h7,11-12,14H,3-6,8-9H2,1-2H3,(H,24,26)(H,25,28)/t11-,12+/m1/s1
InChIKeyLKRJIMDNCJOCST-NEPJUHHUSA-N
XLogP2.92
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.95
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
ethyl 2-[(3R,4S)-4-[(4,5-dichloro-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 86648461
2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxamide
CID 59615481
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
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
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
N-[(3S)-1-(1,3-benzothiazol-2-yl)-3-ethoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide
CID 143829236
ethyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylpyridine-4-carboxylate
CID 86648742
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
methyl 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-3-methylthiophene-2-carboxylate
CID 86648827
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
methyl 5-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-hydroxypiperidin-1-yl]-1,3,4-thiadiazole-2-carboxylate
CID 145283500

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1cnc(N2CC[C@@H](NC(=O)c3nc(Cl)c(CC)[nH]3)[C@@H](OCC(F)F)C2)s1.
What is the InChIKey of 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?
The InChIKey is LKRJIMDNCJOCST-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H24ClF2N5O4S/c1-3-10-15(20)26-16(24-10)17(28)25-11-5-6-27(8-12(11)31-9-14(21)22)19-23-7-13(32-19)18(29)30-4-2/h7,11-12,14H,3-6,8-9H2,1-2H3,(H,24,26)(H,25,28)/t11-,12+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 491.95 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87444988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).