(2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-ethoxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-2-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen

C100H106F3N13O13S — CID 160742885

About (2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-ethoxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-2-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen

(2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-ethoxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-2-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen (PubChem CID 160742885) has the molecular formula C100H106F3N13O13S and a molecular weight of 1787.09 g/mol. Its IUPAC name is (2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-ethoxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-2-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen.

Molecular Properties

• Compound Name: (2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-ethoxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-2-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
• PubChem CID: 160742885
• Molecular Formula: C100H106F3N13O13S
• Molecular Weight: 1787.09 g/mol
• Exact Mass: 1785.77
• IUPAC Name: (2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-ethoxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-2-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
• SMILES: CCOCCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1OC.COc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)c(C(F)(F)F)c1.Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2ncn(C)c23)ccc1OC(C)C.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc3nc(N)sc3c2)CC1.[H][H].[H][H]
• InChI: InChI=1S/C27H30N2O5.C26H29N3O3.C24H22F3N3O3.C23H21N5O2S.2H2/c1-3-32-17-18-33-23-11-10-20(19-24(23)31-2)26(30)28-15-12-27(13-16-28)25-9-6-14-29(25)21-7-4-5-8-22(21)34-27;1-17(2)31-21-10-9-19(15-18(21)3)25(30)29-13-11-26(12-14-29)24-23(27-16-28(24)4)20-7-5-6-8-22(20)32-26;1-29-21-17-5-3-4-6-20(17)33-23(19(21)14-28-29)9-11-30(12-10-23)22(31)16-8-7-15(32-2)13-18(16)24(25,26)27;1-27-20-15-4-2-3-5-18(15)30-23(16(20)13-25-27)8-10-28(11-9-23)21(29)14-6-7-17-19(12-14)31-22(24)26-17;;/h4-11,14,19H,3,12-13,15-18H2,1-2H3;5-10,15-17H,11-14H2,1-4H3;3-8,13-14H,9-12H2,1-2H3;2-7,12-13H,8-11H2,1H3,(H2,24,26);2*1H
• InChIKey: RVUXZTCLYVKMNS-UHFFFAOYSA-N
• XLogP: 18.07
• TPSA: 261.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1787.09
LogP ≤ 5	18.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-ethoxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-2-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The IUPAC name of (2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-ethoxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-2-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen (CID 160742885) is (2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-ethoxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-2-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen.

What is the SMILES notation for (2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-ethoxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-2-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The canonical SMILES for (2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-ethoxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-2-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen is CCOCCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1OC.COc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)c(C(F)(F)F)c1.Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2ncn(C)c23)ccc1OC(C)C.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc3nc(N)sc3c2)CC1.[H][H].[H][H].

What is the InChIKey of (2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-ethoxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-2-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The InChIKey is RVUXZTCLYVKMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5.C26H29N3O3.C24H22F3N3O3.C23H21N5O2S.2H2/c1-3-32-17-18-33-23-11-10-20(19-24(23)31-2)26(30)28-15-12-27(13-16-28)25-9-6-14-29(25)21-7-4-5-8-22(21)34-27;1-17(2)31-21-10-9-19(15-18(21)3)25(30)29-13-11-26(12-14-29)24-23(27-16-28(24)4)20-7-5-6-8-22(20)32-26;1-29-21-17-5-3-4-6-20(17)33-23(19(21)14-28-29)9-11-30(12-10-23)22(31)16-8-7-15(32-2)13-18(16)24(25,26)27;1-27-20-15-4-2-3-5-18(15)30-23(16(20)13-25-27)8-10-28(11-9-23)21(29)14-6-7-17-19(12-14)31-22(24)26-17;;/h4-11,14,19H,3,12-13,15-18H2,1-2H3;5-10,15-17H,11-14H2,1-4H3;3-8,13-14H,9-12H2,1-2H3;2-7,12-13H,8-11H2,1H3,(H2,24,26);2*1H.

What are the key properties of (2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-ethoxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-2-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

(2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-ethoxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-2-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen has a molecular weight of 1787.09 g/mol, XLogP of 18.07, 13 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2-amino-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-(2-ethoxyethoxy)-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-2-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-propan-2-yloxyphenyl)-(3-methylspiro[chromeno[3,4-d]imidazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen is sourced from PubChem (CID 160742885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).