2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(ethylcarbamoyl)-1,3-thiazole-5-carboxylic acid

C18H23ClN6O4S — CID 163798507

IUPAC2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(ethylcarbamoyl)-1,3-thiazole-5-carboxylic acid
SMILESCCNC(=O)c1nc(N2CCC(NC(=O)c3nc(Cl)c(CC)[nH]3)CC2)sc1C(=O)O
InChIInChI=1S/C18H23ClN6O4S/c1-3-10-13(19)24-14(22-10)16(27)21-9-5-7-25(8-6-9)18-23-11(15(26)20-4-2)12(30-18)17(28)29/h9H,3-8H2,1-2H3,(H,20,26)(H,21,27)(H,22,24)(H,28,29)
InChIKeyNCXJPGIJGQZEDC-UHFFFAOYSA-N
MW454.94 g/mol
LogP1.93
Rot. Bonds7

About 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(ethylcarbamoyl)-1,3-thiazole-5-carboxylic acid

2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(ethylcarbamoyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 163798507) has the molecular formula C18H23ClN6O4S and a molecular weight of 454.94 g/mol. Its IUPAC name is 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(ethylcarbamoyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(ethylcarbamoyl)-1,3-thiazole-5-carboxylic acid
PubChem CID163798507
Molecular FormulaC18H23ClN6O4S
Molecular Weight454.94 g/mol
Exact Mass454.12
IUPAC Name2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(ethylcarbamoyl)-1,3-thiazole-5-carboxylic acid
SMILESCCNC(=O)c1nc(N2CCC(NC(=O)c3nc(Cl)c(CC)[nH]3)CC2)sc1C(=O)O
InChIInChI=1S/C18H23ClN6O4S/c1-3-10-13(19)24-14(22-10)16(27)21-9-5-7-25(8-6-9)18-23-11(15(26)20-4-2)12(30-18)17(28)29/h9H,3-8H2,1-2H3,(H,20,26)(H,21,27)(H,22,24)(H,28,29)
InChIKeyNCXJPGIJGQZEDC-UHFFFAOYSA-N
XLogP1.93
TPSA140.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(2-ethoxyethylcarbamoyl)-1,3-thiazole-5-carboxylic acid;ethanol
CID 143829097
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-[3-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]azetidin-1-yl]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 59615426
4-chloro-5-ethyl-N-[1-[5-[(1R)-1-hydroxyethyl]-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-1H-imidazole-2-carboxamide
CID 145283492
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
2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(propylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 59615413
2-[(3R,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(dimethylamino)piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 70848011
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-[(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
2-[(3R,4S)-3-(benzylamino)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 86762075
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(ethylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(ethylcarbamoyl)-1,3-thiazole-5-carboxylic acid (CID 163798507) is 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(ethylcarbamoyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(ethylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(ethylcarbamoyl)-1,3-thiazole-5-carboxylic acid is CCNC(=O)c1nc(N2CCC(NC(=O)c3nc(Cl)c(CC)[nH]3)CC2)sc1C(=O)O.
What is the InChIKey of 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(ethylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is NCXJPGIJGQZEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6O4S/c1-3-10-13(19)24-14(22-10)16(27)21-9-5-7-25(8-6-9)18-23-11(15(26)20-4-2)12(30-18)17(28)29/h9H,3-8H2,1-2H3,(H,20,26)(H,21,27)(H,22,24)(H,28,29).
What are the key properties of 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(ethylcarbamoyl)-1,3-thiazole-5-carboxylic acid?
2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(ethylcarbamoyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 454.94 g/mol, XLogP of 1.93, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(ethylcarbamoyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 163798507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).