1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea

C109H127N25O12S5 — CID 159706704

About 1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea

1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea (PubChem CID 159706704) has the molecular formula C109H127N25O12S5 and a molecular weight of 2139.71 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea.

Molecular Properties

• Compound Name: 1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea
• PubChem CID: 159706704
• Molecular Formula: C109H127N25O12S5
• Molecular Weight: 2139.71 g/mol
• Exact Mass: 2137.87
• IUPAC Name: 1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc3[nH]ccc3c2)n(-c2ccc(CN3CCS(=O)(=O)CC3)cc2)n1.CC(C)(C)c1cc(NC(=O)Nc2ccc3ccccc3n2)n(-c2ccc(CN3CCS(=O)(=O)CC3)cc2)n1.CC(C)(C)c1cc(NC(=O)Nc2nc(-c3ccccc3)cs2)n(-c2ccc(CN3CCS(=O)(=O)CC3)cc2)n1.CC(C)(C)c1cc(NC(=O)Nc2nc3ccccc3[nH]2)n(-c2ccc(CN3CCS(=O)(=O)CC3)cc2)n1
• InChI: InChI=1S/C28H32N6O3S2.C28H32N6O3S.C27H32N6O3S.C26H31N7O3S/c1-28(2,3)24-17-25(30-26(35)31-27-29-23(19-38-27)21-7-5-4-6-8-21)34(32-24)22-11-9-20(10-12-22)18-33-13-15-39(36,37)16-14-33;1-28(2,3)24-18-26(31-27(35)30-25-13-10-21-6-4-5-7-23(21)29-25)34(32-24)22-11-8-20(9-12-22)19-33-14-16-38(36,37)17-15-33;1-27(2,3)24-17-25(30-26(34)29-21-6-9-23-20(16-21)10-11-28-23)33(31-24)22-7-4-19(5-8-22)18-32-12-14-37(35,36)15-13-32;1-26(2,3)22-16-23(29-25(34)30-24-27-20-6-4-5-7-21(20)28-24)33(31-22)19-10-8-18(9-11-19)17-32-12-14-37(35,36)15-13-32/h4-12,17,19H,13-16,18H2,1-3H3,(H2,29,30,31,35);4-13,18H,14-17,19H2,1-3H3,(H2,29,30,31,35);4-11,16-17,28H,12-15,18H2,1-3H3,(H2,29,30,34);4-11,16H,12-15,17H2,1-3H3,(H3,27,28,29,30,34)
• InChIKey: MYHNGLKOERHOOG-UHFFFAOYSA-N
• XLogP: 18.21
• TPSA: 455.57 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2139.71
LogP ≤ 5	18.21
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea?

The IUPAC name of 1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea (CID 159706704) is 1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea.

What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea?

The canonical SMILES for 1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea is CC(C)(C)c1cc(NC(=O)Nc2ccc3[nH]ccc3c2)n(-c2ccc(CN3CCS(=O)(=O)CC3)cc2)n1.CC(C)(C)c1cc(NC(=O)Nc2ccc3ccccc3n2)n(-c2ccc(CN3CCS(=O)(=O)CC3)cc2)n1.CC(C)(C)c1cc(NC(=O)Nc2nc(-c3ccccc3)cs2)n(-c2ccc(CN3CCS(=O)(=O)CC3)cc2)n1.CC(C)(C)c1cc(NC(=O)Nc2nc3ccccc3[nH]2)n(-c2ccc(CN3CCS(=O)(=O)CC3)cc2)n1.

What is the InChIKey of 1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea?

The InChIKey is MYHNGLKOERHOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3S2.C28H32N6O3S.C27H32N6O3S.C26H31N7O3S/c1-28(2,3)24-17-25(30-26(35)31-27-29-23(19-38-27)21-7-5-4-6-8-21)34(32-24)22-11-9-20(10-12-22)18-33-13-15-39(36,37)16-14-33;1-28(2,3)24-18-26(31-27(35)30-25-13-10-21-6-4-5-7-23(21)29-25)34(32-24)22-11-8-20(9-12-22)19-33-14-16-38(36,37)17-15-33;1-27(2,3)24-17-25(30-26(34)29-21-6-9-23-20(16-21)10-11-28-23)33(31-24)22-7-4-19(5-8-22)18-32-12-14-37(35,36)15-13-32;1-26(2,3)22-16-23(29-25(34)30-24-27-20-6-4-5-7-21(20)28-24)33(31-22)19-10-8-18(9-11-19)17-32-12-14-37(35,36)15-13-32/h4-12,17,19H,13-16,18H2,1-3H3,(H2,29,30,31,35);4-13,18H,14-17,19H2,1-3H3,(H2,29,30,31,35);4-11,16-17,28H,12-15,18H2,1-3H3,(H2,29,30,34);4-11,16H,12-15,17H2,1-3H3,(H3,27,28,29,30,34).

What are the key properties of 1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea?

1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea has a molecular weight of 2139.71 g/mol, XLogP of 18.21, 21 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1H-benzimidazol-2-yl)-3-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(1H-indol-5-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-(4-phenyl-1,3-thiazol-2-yl)urea;1-[3-tert-butyl-1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]pyrazol-5-yl]-3-quinolin-2-ylurea is sourced from PubChem (CID 159706704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).