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

C21H31N5O4S — CID 140558028

IUPACethyl 2-[(3R,4S)-4-[(4,5-diethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CC[C@H](NC(=O)c3nc(CC)c(CC)[nH]3)[C@H](OC)C2)nc1C
InChIInChI=1S/C21H31N5O4S/c1-6-13-14(7-2)24-18(23-13)19(27)25-15-9-10-26(11-16(15)29-5)21-22-12(4)17(31-21)20(28)30-8-3/h15-16H,6-11H2,1-5H3,(H,23,24)(H,25,27)/t15-,16+/m0/s1
InChIKeyYIHQDUDYBHACNC-JKSUJKDBSA-N
MW449.58 g/mol
LogP2.50
Rot. Bonds8

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

ethyl 2-[(3R,4S)-4-[(4,5-diethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 140558028) has the molecular formula C21H31N5O4S and a molecular weight of 449.58 g/mol. Its IUPAC name is ethyl 2-[(3R,4S)-4-[(4,5-diethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3R,4S)-4-[(4,5-diethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID140558028
Molecular FormulaC21H31N5O4S
Molecular Weight449.58 g/mol
Exact Mass449.21
IUPAC Nameethyl 2-[(3R,4S)-4-[(4,5-diethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N2CC[C@H](NC(=O)c3nc(CC)c(CC)[nH]3)[C@H](OC)C2)nc1C
InChIInChI=1S/C21H31N5O4S/c1-6-13-14(7-2)24-18(23-13)19(27)25-15-9-10-26(11-16(15)29-5)21-22-12(4)17(31-21)20(28)30-8-3/h15-16H,6-11H2,1-5H3,(H,23,24)(H,25,27)/t15-,16+/m0/s1
InChIKeyYIHQDUDYBHACNC-JKSUJKDBSA-N
XLogP2.50
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-N-piperidin-4-yl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 86648865
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
2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-N-(2-cyanoethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 86648855
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
2-[4-[(4-ethyl-5-methyl-1H-imidazole-2-carbonyl)amino]-3-propan-2-yloxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 70995286
ethyl 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 67549110
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
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
methyl 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-3-methylthiophene-2-carboxylate
CID 86648827
2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-[(Z)-methoxyiminomethyl]-1,3-thiazole-5-carboxylic acid
CID 87444773

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,4S)-4-[(4,5-diethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 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) is ethyl 2-[(3R,4S)-4-[(4,5-diethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3R,4S)-4-[(4,5-diethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(3R,4S)-4-[(4,5-diethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2CC[C@H](NC(=O)c3nc(CC)c(CC)[nH]3)[C@H](OC)C2)nc1C.
What is the InChIKey of ethyl 2-[(3R,4S)-4-[(4,5-diethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is YIHQDUDYBHACNC-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H31N5O4S/c1-6-13-14(7-2)24-18(23-13)19(27)25-15-9-10-26(11-16(15)29-5)21-22-12(4)17(31-21)20(28)30-8-3/h15-16H,6-11H2,1-5H3,(H,23,24)(H,25,27)/t15-,16+/m0/s1.
What are the key properties of ethyl 2-[(3R,4S)-4-[(4,5-diethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(3R,4S)-4-[(4,5-diethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 449.58 g/mol, XLogP of 2.50, 8 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-diethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 140558028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).