1,3-benzothiazol-6-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;1-[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;molecular hydrogen

C78H81ClN8O11S — CID 162143250

About 1,3-benzothiazol-6-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;1-[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;molecular hydrogen

1,3-benzothiazol-6-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;1-[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;molecular hydrogen (PubChem CID 162143250) has the molecular formula C78H81ClN8O11S and a molecular weight of 1374.07 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;1-[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;molecular hydrogen.

Molecular Properties

• Compound Name: 1,3-benzothiazol-6-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;1-[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;molecular hydrogen
• PubChem CID: 162143250
• Molecular Formula: C78H81ClN8O11S
• Molecular Weight: 1374.07 g/mol
• Exact Mass: 1372.54
• IUPAC Name: 1,3-benzothiazol-6-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;1-[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;molecular hydrogen
• SMILES: CC(=O)c1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccc(OC(C)C)c(C)c2)CC1.COC[C@H](C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)cc1OC.Cn1cc2c(n1)-c1ccccc1OC21CCN(C(=O)c2ccc3ncsc3c2)CC1.[H][H]
• InChI: InChI=1S/C28H30N2O4.C27H29ClN2O5.C23H20N4O2S.H2/c1-18(2)33-24-11-9-21(17-19(24)3)27(32)29-15-13-28(14-16-29)26-12-10-22(20(4)31)30(26)23-7-5-6-8-25(23)34-28;1-18(17-32-2)34-22-9-6-19(15-24(22)33-3)26(31)29-13-10-27(11-14-29)25-5-4-12-30(25)21-8-7-20(28)16-23(21)35-27;1-26-13-17-21(25-26)16-4-2-3-5-19(16)29-23(17)8-10-27(11-9-23)22(28)15-6-7-18-20(12-15)30-14-24-18;/h5-12,17-18H,13-16H2,1-4H3;4-9,12,15-16,18H,10-11,13-14,17H2,1-3H3;2-7,12-14H,8-11H2,1H3;1H/t;18-;;/m.0../s1
• InChIKey: ZKFBNYXMVMDFHD-QQHZQADKSA-N
• XLogP: 14.84
• TPSA: 183.18 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1374.07
LogP ≤ 5	14.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;1-[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;molecular hydrogen?

The IUPAC name of 1,3-benzothiazol-6-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;1-[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;molecular hydrogen (CID 162143250) is 1,3-benzothiazol-6-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;1-[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;molecular hydrogen.

What is the SMILES notation for 1,3-benzothiazol-6-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;1-[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;molecular hydrogen?

The canonical SMILES for 1,3-benzothiazol-6-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;1-[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;molecular hydrogen is CC(=O)c1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccc(OC(C)C)c(C)c2)CC1.COC[C@H](C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)cc1OC.Cn1cc2c(n1)-c1ccccc1OC21CCN(C(=O)c2ccc3ncsc3c2)CC1.[H][H].

What is the InChIKey of 1,3-benzothiazol-6-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;1-[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;molecular hydrogen?

The InChIKey is ZKFBNYXMVMDFHD-QQHZQADKSA-N. The full InChI is InChI=1S/C28H30N2O4.C27H29ClN2O5.C23H20N4O2S.H2/c1-18(2)33-24-11-9-21(17-19(24)3)27(32)29-15-13-28(14-16-29)26-12-10-22(20(4)31)30(26)23-7-5-6-8-25(23)34-28;1-18(17-32-2)34-22-9-6-19(15-24(22)33-3)26(31)29-13-10-27(11-14-29)25-5-4-12-30(25)21-8-7-20(28)16-23(21)35-27;1-26-13-17-21(25-26)16-4-2-3-5-19(16)29-23(17)8-10-27(11-9-23)22(28)15-6-7-18-20(12-15)30-14-24-18;/h5-12,17-18H,13-16H2,1-4H3;4-9,12,15-16,18H,10-11,13-14,17H2,1-3H3;2-7,12-14H,8-11H2,1H3;1H/t;18-;;/m.0../s1.

What are the key properties of 1,3-benzothiazol-6-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;1-[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;molecular hydrogen?

1,3-benzothiazol-6-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;1-[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;molecular hydrogen has a molecular weight of 1374.07 g/mol, XLogP of 14.84, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzothiazol-6-yl-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]methanone;1-[1-(3-methyl-4-propan-2-yloxybenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-yl]ethanone;molecular hydrogen is sourced from PubChem (CID 162143250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).