1-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxylic acid

C23H22FN7O2S2 — CID 153366317

IUPAC1-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxylic acid
SMILESCCc1nc2sc(N3CCC(C(=O)O)CC3)nn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C23H22FN7O2S2/c1-3-16-19(29(2)21-27-18(17(12-25)34-21)13-4-6-15(24)7-5-13)31-22(26-16)35-23(28-31)30-10-8-14(9-11-30)20(32)33/h4-7,14H,3,8-11H2,1-2H3,(H,32,33)
InChIKeyIPJQYCMMJQFYQN-UHFFFAOYSA-N
MW511.61 g/mol
LogP4.56
Rot. Bonds6

About 1-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxylic acid

1-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxylic acid (PubChem CID 153366317) has the molecular formula C23H22FN7O2S2 and a molecular weight of 511.61 g/mol. Its IUPAC name is 1-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxylic acid
PubChem CID153366317
Molecular FormulaC23H22FN7O2S2
Molecular Weight511.61 g/mol
Exact Mass511.13
IUPAC Name1-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxylic acid
SMILESCCc1nc2sc(N3CCC(C(=O)O)CC3)nn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C23H22FN7O2S2/c1-3-16-19(29(2)21-27-18(17(12-25)34-21)13-4-6-15(24)7-5-13)31-22(26-16)35-23(28-31)30-10-8-14(9-11-30)20(32)33/h4-7,14H,3,8-11H2,1-2H3,(H,32,33)
InChIKeyIPJQYCMMJQFYQN-UHFFFAOYSA-N
XLogP4.56
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[[6-ethyl-2-[(3S)-3-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 156704435
2-[[6-ethyl-2-[(3S)-3-[[2-(3-isocyanoazetidin-1-yl)-2-oxoethyl]-methylamino]pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 164706310
2-[[6-ethyl-2-[(3S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3-methylpiperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 150559088
2-[[6-ethyl-2-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 153366309
2-[[6-ethyl-2-[(3R)-3-[[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]-methylamino]pyrrolidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
CID 164962345
1-[1-[5-[[5-cyano-4-(4-methylphenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]pyrrolidin-3-yl]-3-cyclopropyl-1-methylurea
CID 165048885
N-[1-[5-[[5-cyano-4-(4-methylphenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidin-3-yl]-N-methylpyrrolidine-1-carboxamide
CID 164971672
2-[[6-ethyl-2-[1-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
CID 164984042
2-[[6-ethyl-2-[(3R,5S)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
CID 164959371
2-[[6-ethyl-2-[3-[[2-(3-hydroxy-3-methylazetidin-1-yl)-2-oxoethyl]-methylamino]piperidin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
CID 165083130
2-[[6-ethyl-2-[7-[2-(3-isocyanoazetidin-1-yl)-2-oxoethyl]-2,7-diazaspiro[3.4]octan-2-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
CID 165014240
2-[[5-[4-(2-cyclopropyl-2-oxoethyl)piperazin-1-yl]-2-ethyl-7-methylpyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 146267742

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxylic acid (CID 153366317) is 1-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxylic acid is CCc1nc2sc(N3CCC(C(=O)O)CC3)nn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 1-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxylic acid?
The InChIKey is IPJQYCMMJQFYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O2S2/c1-3-16-19(29(2)21-27-18(17(12-25)34-21)13-4-6-15(24)7-5-13)31-22(26-16)35-23(28-31)30-10-8-14(9-11-30)20(32)33/h4-7,14H,3,8-11H2,1-2H3,(H,32,33).
What are the key properties of 1-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxylic acid?
1-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxylic acid has a molecular weight of 511.61 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-cyano-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-6-ethylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 153366317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).