ethyl 2-[(3R,4S)-4-[(4,5-dichloro-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate

C16H19Cl2N5O4S — CID 86648461

IUPACethyl 2-[(3R,4S)-4-[(4,5-dichloro-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CC[C@H](NC(=O)c3nc(Cl)c(Cl)[nH]3)[C@H](OC)C2)s1
InChIInChI=1S/C16H19Cl2N5O4S/c1-3-27-15(25)10-6-19-16(28-10)23-5-4-8(9(7-23)26-2)20-14(24)13-21-11(17)12(18)22-13/h6,8-9H,3-5,7H2,1-2H3,(H,20,24)(H,21,22)/t8-,9+/m0/s1
InChIKeyYNQBYVDYIFOEES-DTWKUNHWSA-N
MW448.33 g/mol
LogP2.37
Rot. Bonds6

About ethyl 2-[(3R,4S)-4-[(4,5-dichloro-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate

ethyl 2-[(3R,4S)-4-[(4,5-dichloro-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 86648461) has the molecular formula C16H19Cl2N5O4S and a molecular weight of 448.33 g/mol. Its IUPAC name is ethyl 2-[(3R,4S)-4-[(4,5-dichloro-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3R,4S)-4-[(4,5-dichloro-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID86648461
Molecular FormulaC16H19Cl2N5O4S
Molecular Weight448.33 g/mol
Exact Mass447.05
IUPAC Nameethyl 2-[(3R,4S)-4-[(4,5-dichloro-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(N2CC[C@H](NC(=O)c3nc(Cl)c(Cl)[nH]3)[C@H](OC)C2)s1
InChIInChI=1S/C16H19Cl2N5O4S/c1-3-27-15(25)10-6-19-16(28-10)23-5-4-8(9(7-23)26-2)20-14(24)13-21-11(17)12(18)22-13/h6,8-9H,3-5,7H2,1-2H3,(H,20,24)(H,21,22)/t8-,9+/m0/s1
InChIKeyYNQBYVDYIFOEES-DTWKUNHWSA-N
XLogP2.37
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.33
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(3R,4S)-4-[(4,5-dichloro-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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-[(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
2-[(3R,4S)-4-[(4,5-dibromo-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 140558171
2-[(3R,4S)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 86643333
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-methyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 140558152
methyl 2-[(3S,4R)-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-propoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 91402459
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 2-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(2-methoxyethoxy)piperidin-1-yl]-1,3-thiazole-5-carboxylate
CID 59406829
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-[(3R,4S)-4-[(4,5-diethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 140558028

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,4S)-4-[(4,5-dichloro-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(3R,4S)-4-[(4,5-dichloro-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate (CID 86648461) is ethyl 2-[(3R,4S)-4-[(4,5-dichloro-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3R,4S)-4-[(4,5-dichloro-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(3R,4S)-4-[(4,5-dichloro-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(N2CC[C@H](NC(=O)c3nc(Cl)c(Cl)[nH]3)[C@H](OC)C2)s1.
What is the InChIKey of ethyl 2-[(3R,4S)-4-[(4,5-dichloro-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is YNQBYVDYIFOEES-DTWKUNHWSA-N. The full InChI is InChI=1S/C16H19Cl2N5O4S/c1-3-27-15(25)10-6-19-16(28-10)23-5-4-8(9(7-23)26-2)20-14(24)13-21-11(17)12(18)22-13/h6,8-9H,3-5,7H2,1-2H3,(H,20,24)(H,21,22)/t8-,9+/m0/s1.
What are the key properties of ethyl 2-[(3R,4S)-4-[(4,5-dichloro-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate?
ethyl 2-[(3R,4S)-4-[(4,5-dichloro-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 448.33 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,4S)-4-[(4,5-dichloro-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 86648461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).