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

C16H20ClN5O3S — CID 59615426

IUPAC2-[3-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]azetidin-1-yl]-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(N2CC(NC(=O)c3nc(Cl)c(CC)[nH]3)C2)sc1C(=O)O
InChIInChI=1S/C16H20ClN5O3S/c1-3-5-10-11(15(24)25)26-16(20-10)22-6-8(7-22)18-14(23)13-19-9(4-2)12(17)21-13/h8H,3-7H2,1-2H3,(H,18,23)(H,19,21)(H,24,25)
InChIKeyNJKPVUOXHIIUCF-UHFFFAOYSA-N
MW397.89 g/mol
LogP2.35
Rot. Bonds7

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

2-[3-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]azetidin-1-yl]-4-propyl-1,3-thiazole-5-carboxylic acid (PubChem CID 59615426) has the molecular formula C16H20ClN5O3S and a molecular weight of 397.89 g/mol. Its IUPAC name is 2-[3-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]azetidin-1-yl]-4-propyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]azetidin-1-yl]-4-propyl-1,3-thiazole-5-carboxylic acid
PubChem CID59615426
Molecular FormulaC16H20ClN5O3S
Molecular Weight397.89 g/mol
Exact Mass397.10
IUPAC Name2-[3-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]azetidin-1-yl]-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(N2CC(NC(=O)c3nc(Cl)c(CC)[nH]3)C2)sc1C(=O)O
InChIInChI=1S/C16H20ClN5O3S/c1-3-5-10-11(15(24)25)26-16(20-10)22-6-8(7-22)18-14(23)13-19-9(4-2)12(17)21-13/h8H,3-7H2,1-2H3,(H,18,23)(H,19,21)(H,24,25)
InChIKeyNJKPVUOXHIIUCF-UHFFFAOYSA-N
XLogP2.35
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]piperidin-1-yl]-4-(ethylcarbamoyl)-1,3-thiazole-5-carboxylic acid
CID 163798507
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
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,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-[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
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-[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
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
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-methoxypiperidin-1-yl]-4-methyl-N-piperidin-4-yl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 86648865
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]azetidin-1-yl]-4-propyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]azetidin-1-yl]-4-propyl-1,3-thiazole-5-carboxylic acid (CID 59615426) is 2-[3-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]azetidin-1-yl]-4-propyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]azetidin-1-yl]-4-propyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]azetidin-1-yl]-4-propyl-1,3-thiazole-5-carboxylic acid is CCCc1nc(N2CC(NC(=O)c3nc(Cl)c(CC)[nH]3)C2)sc1C(=O)O.
What is the InChIKey of 2-[3-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]azetidin-1-yl]-4-propyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is NJKPVUOXHIIUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O3S/c1-3-5-10-11(15(24)25)26-16(20-10)22-6-8(7-22)18-14(23)13-19-9(4-2)12(17)21-13/h8H,3-7H2,1-2H3,(H,18,23)(H,19,21)(H,24,25).
What are the key properties of 2-[3-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]azetidin-1-yl]-4-propyl-1,3-thiazole-5-carboxylic acid?
2-[3-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]azetidin-1-yl]-4-propyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 397.89 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]azetidin-1-yl]-4-propyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 59615426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).