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

C29H35N9O2S2 — CID 164959371

About 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

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 (PubChem CID 164959371) has the molecular formula C29H35N9O2S2 and a molecular weight of 605.79 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 164959371
• Molecular Formula: C29H35N9O2S2
• Molecular Weight: 605.79 g/mol
• Exact Mass: 605.24
• IUPAC Name: 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
• SMILES: CCc1nc2sc(N3C[C@@H](C)N(CC(=O)N4CC(O)C4)[C@@H](C)C3)nn2c1N(C)c1nc(-c2ccc(C)cc2)c(C#N)s1
• InChI: InChI=1S/C29H35N9O2S2/c1-6-22-26(34(5)27-32-25(23(11-30)41-27)20-9-7-17(2)8-10-20)38-28(31-22)42-29(33-38)36-12-18(3)37(19(4)13-36)16-24(40)35-14-21(39)15-35/h7-10,18-19,21,39H,6,12-16H2,1-5H3/t18-,19+
• InChIKey: KZFUQQQOBANQNO-KDURUIRLSA-N
• XLogP: 3.53
• TPSA: 117.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.79
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCc1nc2sc(N3C[C@@H](C)N(CC(=O)N4CC(O)C4)[C@@H](C)C3)nn2c1N(C)c1nc(-c2ccc(C)cc2)c(C#N)s1.

What is the InChIKey of 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?

The InChIKey is KZFUQQQOBANQNO-KDURUIRLSA-N. The full InChI is InChI=1S/C29H35N9O2S2/c1-6-22-26(34(5)27-32-25(23(11-30)41-27)20-9-7-17(2)8-10-20)38-28(31-22)42-29(33-38)36-12-18(3)37(19(4)13-36)16-24(40)35-14-21(39)15-35/h7-10,18-19,21,39H,6,12-16H2,1-5H3/t18-,19+.

What are the key properties of 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?

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 has a molecular weight of 605.79 g/mol, XLogP of 3.53, 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-[(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 is sourced from PubChem (CID 164959371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).