2-[[6-ethyl-2-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile

C28H33N9O2S2 — CID 164959367

IUPAC2-[[6-ethyl-2-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nc2sc(N3CCN(CC(=O)N4CC(O)C4)C[C@H]3C)nn2c1N(C)c1nc(-c2ccc(C)cc2)c(C#N)s1
InChIInChI=1S/C28H33N9O2S2/c1-5-21-25(33(4)26-31-24(22(12-29)40-26)19-8-6-17(2)7-9-19)37-27(30-21)41-28(32-37)36-11-10-34(13-18(36)3)16-23(39)35-14-20(38)15-35/h6-9,18,20,38H,5,10-11,13-16H2,1-4H3/t18-/m1/s1
InChIKeyQHUMZSUJDCQWFY-GOSISDBHSA-N
MW591.77 g/mol
LogP3.14
Rot. Bonds7

About 2-[[6-ethyl-2-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile

2-[[6-ethyl-2-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile (PubChem CID 164959367) has the molecular formula C28H33N9O2S2 and a molecular weight of 591.77 g/mol. Its IUPAC name is 2-[[6-ethyl-2-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[6-ethyl-2-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
PubChem CID164959367
Molecular FormulaC28H33N9O2S2
Molecular Weight591.77 g/mol
Exact Mass591.22
IUPAC Name2-[[6-ethyl-2-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
SMILESCCc1nc2sc(N3CCN(CC(=O)N4CC(O)C4)C[C@H]3C)nn2c1N(C)c1nc(-c2ccc(C)cc2)c(C#N)s1
InChIInChI=1S/C28H33N9O2S2/c1-5-21-25(33(4)26-31-24(22(12-29)40-26)19-8-6-17(2)7-9-19)37-27(30-21)41-28(32-37)36-11-10-34(13-18(36)3)16-23(39)35-14-20(38)15-35/h6-9,18,20,38H,5,10-11,13-16H2,1-4H3/t18-/m1/s1
InChIKeyQHUMZSUJDCQWFY-GOSISDBHSA-N
XLogP3.14
TPSA117.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.77
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-[[6-ethyl-2-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile with MolForge

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Related Compounds

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-[(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-[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-[[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
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-[[2-ethyl-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile
CID 158159138
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
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
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-[[2-ethyl-6-[7-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2,7-diazaspiro[3.4]octan-2-yl]-8-methylimidazo[1,2-b]pyridazin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 137496666

Frequently Asked Questions

What is the IUPAC name of 2-[[6-ethyl-2-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[6-ethyl-2-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile (CID 164959367) is 2-[[6-ethyl-2-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[6-ethyl-2-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[6-ethyl-2-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile is CCc1nc2sc(N3CCN(CC(=O)N4CC(O)C4)C[C@H]3C)nn2c1N(C)c1nc(-c2ccc(C)cc2)c(C#N)s1.
What is the InChIKey of 2-[[6-ethyl-2-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is QHUMZSUJDCQWFY-GOSISDBHSA-N. The full InChI is InChI=1S/C28H33N9O2S2/c1-5-21-25(33(4)26-31-24(22(12-29)40-26)19-8-6-17(2)7-9-19)37-27(30-21)41-28(32-37)36-11-10-34(13-18(36)3)16-23(39)35-14-20(38)15-35/h6-9,18,20,38H,5,10-11,13-16H2,1-4H3/t18-/m1/s1.
What are the key properties of 2-[[6-ethyl-2-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile?
2-[[6-ethyl-2-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 591.77 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-ethyl-2-[(2R)-4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]-2-methylpiperazin-1-yl]imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-methylamino]-4-(4-methylphenyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 164959367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).