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

C30H37N9O2S2 — CID 165083130

IUPAC2-[[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
SMILESCCc1nc2sc(N3CCCC(N(C)CC(=O)N4CC(C)(O)C4)C3)nn2c1N(C)c1nc(-c2ccc(C)cc2)c(C#N)s1
InChIInChI=1S/C30H37N9O2S2/c1-6-22-26(36(5)27-33-25(23(14-31)42-27)20-11-9-19(2)10-12-20)39-28(32-22)43-29(34-39)37-13-7-8-21(15-37)35(4)16-24(40)38-17-30(3,41)18-38/h9-12,21,41H,6-8,13,15-18H2,1-5H3
InChIKeyUZOQJFKYSGEXMN-UHFFFAOYSA-N
MW619.82 g/mol
LogP3.92
Rot. Bonds8

About 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

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 (PubChem CID 165083130) has the molecular formula C30H37N9O2S2 and a molecular weight of 619.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID165083130
Molecular FormulaC30H37N9O2S2
Molecular Weight619.82 g/mol
Exact Mass619.25
IUPAC Name2-[[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
SMILESCCc1nc2sc(N3CCCC(N(C)CC(=O)N4CC(C)(O)C4)C3)nn2c1N(C)c1nc(-c2ccc(C)cc2)c(C#N)s1
InChIInChI=1S/C30H37N9O2S2/c1-6-22-26(36(5)27-33-25(23(14-31)42-27)20-11-9-19(2)10-12-20)39-28(32-22)43-29(34-39)37-13-7-8-21(15-37)35(4)16-24(40)38-17-30(3,41)18-38/h9-12,21,41H,6-8,13,15-18H2,1-5H3
InChIKeyUZOQJFKYSGEXMN-UHFFFAOYSA-N
XLogP3.92
TPSA117.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.82
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nc2sc(N3CCCC(N(C)CC(=O)N4CC(C)(O)C4)C3)nn2c1N(C)c1nc(-c2ccc(C)cc2)c(C#N)s1.
What is the InChIKey of 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?
The InChIKey is UZOQJFKYSGEXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N9O2S2/c1-6-22-26(36(5)27-33-25(23(14-31)42-27)20-11-9-19(2)10-12-20)39-28(32-22)43-29(34-39)37-13-7-8-21(15-37)35(4)16-24(40)38-17-30(3,41)18-38/h9-12,21,41H,6-8,13,15-18H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 619.82 g/mol, XLogP of 3.92, 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-[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 is sourced from PubChem (CID 165083130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).