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

C27H30FN9O2S2 — CID 150559088

IUPAC2-[[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
SMILESCCc1nc2sc(N3CCN(CC(=O)N4CC(O)C4)[C@@H](C)C3)nn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C27H30FN9O2S2/c1-4-20-24(33(3)25-31-23(21(11-29)40-25)17-5-7-18(28)8-6-17)37-26(30-20)41-27(32-37)35-10-9-34(16(2)12-35)15-22(39)36-13-19(38)14-36/h5-8,16,19,38H,4,9-10,12-15H2,1-3H3/t16-/m0/s1
InChIKeyIJLOLEDPVORLKK-INIZCTEOSA-N
MW595.73 g/mol
LogP2.97
Rot. Bonds7

About 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

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 (PubChem CID 150559088) has the molecular formula C27H30FN9O2S2 and a molecular weight of 595.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID150559088
Molecular FormulaC27H30FN9O2S2
Molecular Weight595.73 g/mol
Exact Mass595.19
IUPAC Name2-[[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
SMILESCCc1nc2sc(N3CCN(CC(=O)N4CC(O)C4)[C@@H](C)C3)nn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C27H30FN9O2S2/c1-4-20-24(33(3)25-31-23(21(11-29)40-25)17-5-7-18(28)8-6-17)37-26(30-20)41-27(32-37)35-10-9-34(16(2)12-35)15-22(39)36-13-19(38)14-36/h5-8,16,19,38H,4,9-10,12-15H2,1-3H3/t16-/m0/s1
InChIKeyIJLOLEDPVORLKK-INIZCTEOSA-N
XLogP2.97
TPSA117.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.73
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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-[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-[(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-[(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
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
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
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-[(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-[[2-ethyl-7-fluoro-5-[4-[2-(3-hydroxyazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]pyrazolo[1,5-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 146267741
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
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-[[2-ethyl-6-[4-[2-(3-fluoroazetidin-1-yl)-2-oxoethyl]piperazin-1-yl]imidazo[1,2-a]pyridin-3-yl]-methylamino]-4-(4-fluorophenyl)-1,3-thiazole-5-carbonitrile
CID 166632934

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nc2sc(N3CCN(CC(=O)N4CC(O)C4)[C@@H](C)C3)nn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 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?
The InChIKey is IJLOLEDPVORLKK-INIZCTEOSA-N. The full InChI is InChI=1S/C27H30FN9O2S2/c1-4-20-24(33(3)25-31-23(21(11-29)40-25)17-5-7-18(28)8-6-17)37-26(30-20)41-27(32-37)35-10-9-34(16(2)12-35)15-22(39)36-13-19(38)14-36/h5-8,16,19,38H,4,9-10,12-15H2,1-3H3/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 595.73 g/mol, XLogP of 2.97, 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-[(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 is sourced from PubChem (CID 150559088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).