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

C26H27FN8O3S2 — CID 156704435

IUPAC2-[[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
SMILESCCc1nc2sc(N3CC[C@H](OCC(=O)N4CC(O)C4)C3)nn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C26H27FN8O3S2/c1-3-19-23(32(2)24-30-22(20(10-28)39-24)15-4-6-16(27)7-5-15)35-25(29-19)40-26(31-35)33-9-8-18(13-33)38-14-21(37)34-11-17(36)12-34/h4-7,17-18,36H,3,8-9,11-14H2,1-2H3/t18-/m0/s1
InChIKeyYHBURHRIXJDZDX-SFHVURJKSA-N
MW582.69 g/mol
LogP3.05
Rot. Bonds8

About 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

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 (PubChem CID 156704435) has the molecular formula C26H27FN8O3S2 and a molecular weight of 582.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID156704435
Molecular FormulaC26H27FN8O3S2
Molecular Weight582.69 g/mol
Exact Mass582.16
IUPAC Name2-[[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
SMILESCCc1nc2sc(N3CC[C@H](OCC(=O)N4CC(O)C4)C3)nn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIInChI=1S/C26H27FN8O3S2/c1-3-19-23(32(2)24-30-22(20(10-28)39-24)15-4-6-16(27)7-5-15)35-25(29-19)40-26(31-35)33-9-8-18(13-33)38-14-21(37)34-11-17(36)12-34/h4-7,17-18,36H,3,8-9,11-14H2,1-2H3/t18-/m0/s1
InChIKeyYHBURHRIXJDZDX-SFHVURJKSA-N
XLogP3.05
TPSA123.12 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.69
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

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
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,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-[(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-[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-[(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
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-[[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-[[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nc2sc(N3CC[C@H](OCC(=O)N4CC(O)C4)C3)nn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1.
What is the InChIKey of 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?
The InChIKey is YHBURHRIXJDZDX-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27FN8O3S2/c1-3-19-23(32(2)24-30-22(20(10-28)39-24)15-4-6-16(27)7-5-15)35-25(29-19)40-26(31-35)33-9-8-18(13-33)38-14-21(37)34-11-17(36)12-34/h4-7,17-18,36H,3,8-9,11-14H2,1-2H3/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 582.69 g/mol, XLogP of 3.05, 8 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)-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 is sourced from PubChem (CID 156704435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).