N-[(3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide

C14H18BrClN6O2S — CID 135283672

IUPACN-[(3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide
SMILESCCc1[nH]c(C(=O)N[C@@H]2CCN(c3nnc(Br)s3)C[C@@H]2OC)nc1Cl
InChIInChI=1S/C14H18BrClN6O2S/c1-3-7-10(16)19-11(17-7)12(23)18-8-4-5-22(6-9(8)24-2)14-21-20-13(15)25-14/h8-9H,3-6H2,1-2H3,(H,17,19)(H,18,23)/t8-,9+/m1/s1
InChIKeyYLHSUPDBUOXDRP-BDAKNGLRSA-N
MW449.76 g/mol
LogP2.26
Rot. Bonds5

About N-[(3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide

N-[(3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide (PubChem CID 135283672) has the molecular formula C14H18BrClN6O2S and a molecular weight of 449.76 g/mol. Its IUPAC name is N-[(3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide
PubChem CID135283672
Molecular FormulaC14H18BrClN6O2S
Molecular Weight449.76 g/mol
Exact Mass448.01
IUPAC NameN-[(3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide
SMILESCCc1[nH]c(C(=O)N[C@@H]2CCN(c3nnc(Br)s3)C[C@@H]2OC)nc1Cl
InChIInChI=1S/C14H18BrClN6O2S/c1-3-7-10(16)19-11(17-7)12(23)18-8-4-5-22(6-9(8)24-2)14-21-20-13(15)25-14/h8-9H,3-6H2,1-2H3,(H,17,19)(H,18,23)/t8-,9+/m1/s1
InChIKeyYLHSUPDBUOXDRP-BDAKNGLRSA-N
XLogP2.26
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.76
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide with MolForge

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Related Compounds

4-chloro-5-ethyl-N-[(3S,4R)-1-[5-[(1S)-1-hydroxyethyl]-1,3,4-thiadiazol-2-yl]-3-methoxypiperidin-4-yl]-1H-imidazole-2-carboxamide
CID 135283684
2-[(3S,4R)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazole-5-carboxamide
CID 59615481
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-[4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-hydroxypiperidin-1-yl]-1,3,4-thiadiazole-2-carboxylate
CID 145283500
2-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]acetic acid
CID 140558139
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
3-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-5-methylbenzoic acid
CID 140558160
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
methyl 5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-3-methylthiophene-2-carboxylate
CID 86648827
1-[2-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-1,3-thiazol-4-yl]cyclopropane-1-carboxylic acid
CID 86762049
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
5-[(3R,4S)-4-[(4-chloro-5-ethyl-1H-imidazole-2-carbonyl)amino]-3-methoxypiperidin-1-yl]-2-methoxybenzoic acid
CID 86762082

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide?
The IUPAC name of 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) is N-[(3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide is CCc1[nH]c(C(=O)N[C@@H]2CCN(c3nnc(Br)s3)C[C@@H]2OC)nc1Cl.
What is the InChIKey of N-[(3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide?
The InChIKey is YLHSUPDBUOXDRP-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H18BrClN6O2S/c1-3-7-10(16)19-11(17-7)12(23)18-8-4-5-22(6-9(8)24-2)14-21-20-13(15)25-14/h8-9H,3-6H2,1-2H3,(H,17,19)(H,18,23)/t8-,9+/m1/s1.
What are the key properties of N-[(3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide?
N-[(3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide has a molecular weight of 449.76 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(5-bromo-1,3,4-thiadiazol-2-yl)-3-methoxypiperidin-4-yl]-4-chloro-5-ethyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 135283672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).