tert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea

C53H54Cl2N16O4S2 — CID 159528232

About tert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea

tert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea (PubChem CID 159528232) has the molecular formula C53H54Cl2N16O4S2 and a molecular weight of 1114.16 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea
• PubChem CID: 159528232
• Molecular Formula: C53H54Cl2N16O4S2
• Molecular Weight: 1114.16 g/mol
• Exact Mass: 1112.33
• IUPAC Name: tert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1Cl)CC2.O=C(NC[C@@H]1CCCN1)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1Cl)CC2
• InChI: InChI=1S/C29H31ClN8O3S.C24H23ClN8OS/c1-29(2,3)41-28(40)37-12-6-7-18(37)15-33-26(39)35-27-34-21-11-10-19-23(17-13-31-16-32-14-17)36-38(24(19)25(21)42-27)22-9-5-4-8-20(22)30;25-17-5-1-2-6-19(17)33-21-16(20(32-33)14-10-26-13-27-11-14)7-8-18-22(21)35-24(30-18)31-23(34)29-12-15-4-3-9-28-15/h4-5,8-9,13-14,16,18H,6-7,10-12,15H2,1-3H3,(H2,33,34,35,39);1-2,5-6,10-11,13,15,28H,3-4,7-9,12H2,(H2,29,30,31,34)/t18-;15-/m00/s1
• InChIKey: MCQPBUWGZIOAMF-OSTUKCPISA-N
• XLogP: 9.80
• TPSA: 236.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.16
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea?

The IUPAC name of tert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea (CID 159528232) is tert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea.

What is the SMILES notation for tert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea?

The canonical SMILES for tert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea is CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1Cl)CC2.O=C(NC[C@@H]1CCCN1)Nc1nc2c(s1)-c1c(c(-c3cncnc3)nn1-c1ccccc1Cl)CC2.

What is the InChIKey of tert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea?

The InChIKey is MCQPBUWGZIOAMF-OSTUKCPISA-N. The full InChI is InChI=1S/C29H31ClN8O3S.C24H23ClN8OS/c1-29(2,3)41-28(40)37-12-6-7-18(37)15-33-26(39)35-27-34-21-11-10-19-23(17-13-31-16-32-14-17)36-38(24(19)25(21)42-27)22-9-5-4-8-20(22)30;25-17-5-1-2-6-19(17)33-21-16(20(32-33)14-10-26-13-27-11-14)7-8-18-22(21)35-24(30-18)31-23(34)29-12-15-4-3-9-28-15/h4-5,8-9,13-14,16,18H,6-7,10-12,15H2,1-3H3,(H2,33,34,35,39);1-2,5-6,10-11,13,15,28H,3-4,7-9,12H2,(H2,29,30,31,34)/t18-;15-/m00/s1.

What are the key properties of tert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea?

tert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea has a molecular weight of 1114.16 g/mol, XLogP of 9.80, 10 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]carbamoylamino]methyl]pyrrolidine-1-carboxylate;1-[1-(2-chlorophenyl)-3-pyrimidin-5-yl-4,5-dihydropyrazolo[4,5-g][1,3]benzothiazol-7-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]urea is sourced from PubChem (CID 159528232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).