2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2-fluoroethylcarbamoyl)-1,3-thiazole-5-carboxylic acid

C20H26ClFN6O5S — CID 50917789

IUPAC2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2-fluoroethylcarbamoyl)-1,3-thiazole-5-carboxylic acid
SMILESCCO[C@H]1CN(c2nc(C(=O)NCCF)c(C(=O)O)s2)CC[C@H]1NC(=O)c1nc(Cl)c(CC)[nH]1
InChIInChI=1S/C20H26ClFN6O5S/c1-3-10-15(21)27-16(24-10)18(30)25-11-5-8-28(9-12(11)33-4-2)20-26-13(14(34-20)19(31)32)17(29)23-7-6-22/h11-12H,3-9H2,1-2H3,(H,23,29)(H,24,27)(H,25,30)(H,31,32)/t11-,12+/m1/s1
InChIKeyPZZSVWQICSPZQJ-NEPJUHHUSA-N
MW516.98 g/mol
LogP1.89
Rot. Bonds10

About 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2-fluoroethylcarbamoyl)-1,3-thiazole-5-carboxylic acid

2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2-fluoroethylcarbamoyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 50917789) has the molecular formula C20H26ClFN6O5S and a molecular weight of 516.98 g/mol. Its IUPAC name is 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2-fluoroethylcarbamoyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2-fluoroethylcarbamoyl)-1,3-thiazole-5-carboxylic acid
PubChem CID50917789
Molecular FormulaC20H26ClFN6O5S
Molecular Weight516.98 g/mol
Exact Mass516.14
IUPAC Name2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2-fluoroethylcarbamoyl)-1,3-thiazole-5-carboxylic acid
SMILESCCO[C@H]1CN(c2nc(C(=O)NCCF)c(C(=O)O)s2)CC[C@H]1NC(=O)c1nc(Cl)c(CC)[nH]1
InChIInChI=1S/C20H26ClFN6O5S/c1-3-10-15(21)27-16(24-10)18(30)25-11-5-8-28(9-12(11)33-4-2)20-26-13(14(34-20)19(31)32)17(29)23-7-6-22/h11-12H,3-9H2,1-2H3,(H,23,29)(H,24,27)(H,25,30)(H,31,32)/t11-,12+/m1/s1
InChIKeyPZZSVWQICSPZQJ-NEPJUHHUSA-N
XLogP1.89
TPSA149.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.98
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2-fluoroethylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2-fluoroethylcarbamoyl)-1,3-thiazole-5-carboxylic acid (CID 50917789) is 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2-fluoroethylcarbamoyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2-fluoroethylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2-fluoroethylcarbamoyl)-1,3-thiazole-5-carboxylic acid is CCO[C@H]1CN(c2nc(C(=O)NCCF)c(C(=O)O)s2)CC[C@H]1NC(=O)c1nc(Cl)c(CC)[nH]1.
What is the InChIKey of 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2-fluoroethylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is PZZSVWQICSPZQJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C20H26ClFN6O5S/c1-3-10-15(21)27-16(24-10)18(30)25-11-5-8-28(9-12(11)33-4-2)20-26-13(14(34-20)19(31)32)17(29)23-7-6-22/h11-12H,3-9H2,1-2H3,(H,23,29)(H,24,27)(H,25,30)(H,31,32)/t11-,12+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2-fluoroethylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2-fluoroethylcarbamoyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 516.98 g/mol, XLogP of 1.89, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-4-(2-fluoroethylcarbamoyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 50917789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).