N-[(3S)-1-(1,3-benzothiazol-2-yl)-3-ethoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide

C20H24ClN5O2S — CID 143829236

IUPACN-[(3S)-1-(1,3-benzothiazol-2-yl)-3-ethoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide
SMILESCCO[C@H]1CN(c2nc3ccccc3s2)CCC1NC(=O)c1nc(Cl)c(CC)[nH]1
InChIInChI=1S/C20H24ClN5O2S/c1-3-12-17(21)25-18(22-12)19(27)23-13-9-10-26(11-15(13)28-4-2)20-24-14-7-5-6-8-16(14)29-20/h5-8,13,15H,3-4,9-11H2,1-2H3,(H,22,25)(H,23,27)/t13?,15-/m0/s1
InChIKeyZVFXKLKCKBDVKA-WUJWULDRSA-N
MW433.97 g/mol
LogP3.65
Rot. Bonds6

About N-[(3S)-1-(1,3-benzothiazol-2-yl)-3-ethoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide

N-[(3S)-1-(1,3-benzothiazol-2-yl)-3-ethoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide (PubChem CID 143829236) has the molecular formula C20H24ClN5O2S and a molecular weight of 433.97 g/mol. Its IUPAC name is N-[(3S)-1-(1,3-benzothiazol-2-yl)-3-ethoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(1,3-benzothiazol-2-yl)-3-ethoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide
PubChem CID143829236
Molecular FormulaC20H24ClN5O2S
Molecular Weight433.97 g/mol
Exact Mass433.13
IUPAC NameN-[(3S)-1-(1,3-benzothiazol-2-yl)-3-ethoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide
SMILESCCO[C@H]1CN(c2nc3ccccc3s2)CCC1NC(=O)c1nc(Cl)c(CC)[nH]1
InChIInChI=1S/C20H24ClN5O2S/c1-3-12-17(21)25-18(22-12)19(27)23-13-9-10-26(11-15(13)28-4-2)20-24-14-7-5-6-8-16(14)29-20/h5-8,13,15H,3-4,9-11H2,1-2H3,(H,22,25)(H,23,27)/t13?,15-/m0/s1
InChIKeyZVFXKLKCKBDVKA-WUJWULDRSA-N
XLogP3.65
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.97
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-[(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
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 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylate
CID 86648566
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
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
2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-(3-methylbutylamino)piperidin-1-yl]-1,3-benzothiazole-7-carboxylic acid
CID 50917984
methyl 2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-ethoxypiperidin-1-yl]-2-oxoacetate
CID 86648668
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-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxamide
CID 59615481

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(1,3-benzothiazol-2-yl)-3-ethoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[(3S)-1-(1,3-benzothiazol-2-yl)-3-ethoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide (CID 143829236) is N-[(3S)-1-(1,3-benzothiazol-2-yl)-3-ethoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[(3S)-1-(1,3-benzothiazol-2-yl)-3-ethoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[(3S)-1-(1,3-benzothiazol-2-yl)-3-ethoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide is CCO[C@H]1CN(c2nc3ccccc3s2)CCC1NC(=O)c1nc(Cl)c(CC)[nH]1.
What is the InChIKey of N-[(3S)-1-(1,3-benzothiazol-2-yl)-3-ethoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide?
The InChIKey is ZVFXKLKCKBDVKA-WUJWULDRSA-N. The full InChI is InChI=1S/C20H24ClN5O2S/c1-3-12-17(21)25-18(22-12)19(27)23-13-9-10-26(11-15(13)28-4-2)20-24-14-7-5-6-8-16(14)29-20/h5-8,13,15H,3-4,9-11H2,1-2H3,(H,22,25)(H,23,27)/t13?,15-/m0/s1.
What are the key properties of N-[(3S)-1-(1,3-benzothiazol-2-yl)-3-ethoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide?
N-[(3S)-1-(1,3-benzothiazol-2-yl)-3-ethoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide has a molecular weight of 433.97 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(1,3-benzothiazol-2-yl)-3-ethoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 143829236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).