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

C27H31N9OS2 — CID 165048885

About 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

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 (PubChem CID 165048885) has the molecular formula C27H31N9OS2 and a molecular weight of 561.74 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 165048885
• Molecular Formula: C27H31N9OS2
• Molecular Weight: 561.74 g/mol
• Exact Mass: 561.21
• IUPAC Name: 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
• SMILES: CCc1nc2sc(N3CCC(N(C)C(=O)NC4CC4)C3)nn2c1N(C)c1nc(-c2ccc(C)cc2)c(C#N)s1
• InChI: InChI=1S/C27H31N9OS2/c1-5-20-23(34(4)25-31-22(21(14-28)38-25)17-8-6-16(2)7-9-17)36-26(30-20)39-27(32-36)35-13-12-19(15-35)33(3)24(37)29-18-10-11-18/h6-9,18-19H,5,10-13,15H2,1-4H3,(H,29,37)
• InChIKey: SUBDQPCLSZVJDT-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 105.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.74
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCc1nc2sc(N3CCC(N(C)C(=O)NC4CC4)C3)nn2c1N(C)c1nc(-c2ccc(C)cc2)c(C#N)s1.

What is the InChIKey of 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?

The InChIKey is SUBDQPCLSZVJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9OS2/c1-5-20-23(34(4)25-31-22(21(14-28)38-25)17-8-6-16(2)7-9-17)36-26(30-20)39-27(32-36)35-13-12-19(15-35)33(3)24(37)29-18-10-11-18/h6-9,18-19H,5,10-13,15H2,1-4H3,(H,29,37).

What are the key properties of 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?

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 has a molecular weight of 561.74 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 165048885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).