1,3-benzothiazol-6-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;(8-hydroxy-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-methoxyphenyl)methanone;molecular hydrogen

C72H69F3N10O11S2 — CID 161216348

About 1,3-benzothiazol-6-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;(8-hydroxy-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-methoxyphenyl)methanone;molecular hydrogen

1,3-benzothiazol-6-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;(8-hydroxy-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-methoxyphenyl)methanone;molecular hydrogen (PubChem CID 161216348) has the molecular formula C72H69F3N10O11S2 and a molecular weight of 1371.53 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;(8-hydroxy-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-methoxyphenyl)methanone;molecular hydrogen.

Molecular Properties

• Compound Name: 1,3-benzothiazol-6-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;(8-hydroxy-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-methoxyphenyl)methanone;molecular hydrogen
• PubChem CID: 161216348
• Molecular Formula: C72H69F3N10O11S2
• Molecular Weight: 1371.53 g/mol
• Exact Mass: 1370.45
• IUPAC Name: 1,3-benzothiazol-6-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;(8-hydroxy-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-methoxyphenyl)methanone;molecular hydrogen
• SMILES: COc1ccccc1C(=O)N1CCC2(CC1)Oc1ccc(O)cc1-c1c2cnn1C.N#Cc1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)NCCO)cc2)CC1.O=C(c1ccc2ncsc2c1)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12.[H][H].[H][H]
• InChI: InChI=1S/C25H24N4O5S.C24H18F3N3O2S.C23H23N3O4.2H2/c26-17-19-7-10-23-25(34-22-4-2-1-3-21(22)29(19)23)11-14-28(15-12-25)24(31)18-5-8-20(9-6-18)35(32,33)27-13-16-30;25-24(26,27)21-8-7-20-23(32-18-4-2-1-3-17(18)30(20)21)9-11-29(12-10-23)22(31)15-5-6-16-19(13-15)33-14-28-16;1-25-21-17-13-15(27)7-8-20(17)30-23(18(21)14-24-25)9-11-26(12-10-23)22(28)16-5-3-4-6-19(16)29-2;;/h1-10,27,30H,11-16H2;1-8,13-14H,9-12H2;3-8,13-14,27H,9-12H2,1-2H3;2*1H
• InChIKey: UWXMWRSHXXPELK-UHFFFAOYSA-N
• XLogP: 11.59
• TPSA: 248.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1371.53
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;(8-hydroxy-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-methoxyphenyl)methanone;molecular hydrogen?

The IUPAC name of 1,3-benzothiazol-6-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;(8-hydroxy-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-methoxyphenyl)methanone;molecular hydrogen (CID 161216348) is 1,3-benzothiazol-6-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;(8-hydroxy-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-methoxyphenyl)methanone;molecular hydrogen.

What is the SMILES notation for 1,3-benzothiazol-6-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;(8-hydroxy-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-methoxyphenyl)methanone;molecular hydrogen?

The canonical SMILES for 1,3-benzothiazol-6-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;(8-hydroxy-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-methoxyphenyl)methanone;molecular hydrogen is COc1ccccc1C(=O)N1CCC2(CC1)Oc1ccc(O)cc1-c1c2cnn1C.N#Cc1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)NCCO)cc2)CC1.O=C(c1ccc2ncsc2c1)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12.[H][H].[H][H].

What is the InChIKey of 1,3-benzothiazol-6-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;(8-hydroxy-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-methoxyphenyl)methanone;molecular hydrogen?

The InChIKey is UWXMWRSHXXPELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O5S.C24H18F3N3O2S.C23H23N3O4.2H2/c26-17-19-7-10-23-25(34-22-4-2-1-3-21(22)29(19)23)11-14-28(15-12-25)24(31)18-5-8-20(9-6-18)35(32,33)27-13-16-30;25-24(26,27)21-8-7-20-23(32-18-4-2-1-3-17(18)30(20)21)9-11-29(12-10-23)22(31)15-5-6-16-19(13-15)33-14-28-16;1-25-21-17-13-15(27)7-8-20(17)30-23(18(21)14-24-25)9-11-26(12-10-23)22(28)16-5-3-4-6-19(16)29-2;;/h1-10,27,30H,11-16H2;1-8,13-14H,9-12H2;3-8,13-14,27H,9-12H2,1-2H3;2*1H.

What are the key properties of 1,3-benzothiazol-6-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;(8-hydroxy-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-methoxyphenyl)methanone;molecular hydrogen?

1,3-benzothiazol-6-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;(8-hydroxy-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-methoxyphenyl)methanone;molecular hydrogen has a molecular weight of 1371.53 g/mol, XLogP of 11.59, 8 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzothiazol-6-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;4-(1'-cyanospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-N-(2-hydroxyethyl)benzenesulfonamide;(8-hydroxy-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(2-methoxyphenyl)methanone;molecular hydrogen is sourced from PubChem (CID 161216348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).