(2-amino-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-tert-butylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(2-methyl-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen

C100H105N13O12S3 — CID 159044726

About (2-amino-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-tert-butylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(2-methyl-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen

(2-amino-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-tert-butylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(2-methyl-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen (PubChem CID 159044726) has the molecular formula C100H105N13O12S3 and a molecular weight of 1777.22 g/mol. Its IUPAC name is (2-amino-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-tert-butylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(2-methyl-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen.

Molecular Properties

• Compound Name: (2-amino-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-tert-butylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(2-methyl-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
• PubChem CID: 159044726
• Molecular Formula: C100H105N13O12S3
• Molecular Weight: 1777.22 g/mol
• Exact Mass: 1775.72
• IUPAC Name: (2-amino-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-tert-butylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(2-methyl-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
• SMILES: CC(C)(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1.CC[C@H](C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1OC.Cc1nc2ccc(C(=O)N3CCC4(CC3)Oc3ccccc3-c3c4cnn3C)cc2s1.Cn1cc2c(n1)-c1ccccc1OC21CCN(C(=O)c2ccc3nc(N)sc3c2)CC1.[H][H].[H][H]
• InChI: InChI=1S/C27H30N2O4.C26H28N2O4S.C24H22N4O2S.C23H21N5O2S.2H2/c1-4-19(2)32-23-12-11-20(18-24(23)31-3)26(30)28-16-13-27(14-17-28)25-10-7-15-29(25)21-8-5-6-9-22(21)33-27;1-25(2,3)33(30,31)20-12-10-19(11-13-20)24(29)27-17-14-26(15-18-27)23-9-6-16-28(23)21-7-4-5-8-22(21)32-26;1-15-26-19-8-7-16(13-21(19)31-15)23(29)28-11-9-24(10-12-28)18-14-25-27(2)22(18)17-5-3-4-6-20(17)30-24;1-27-13-16-20(26-27)15-4-2-3-5-18(15)30-23(16)8-10-28(11-9-23)21(29)14-6-7-17-19(12-14)31-22(24)25-17;;/h5-12,15,18-19H,4,13-14,16-17H2,1-3H3;4-13,16H,14-15,17-18H2,1-3H3;3-8,13-14H,9-12H2,1-2H3;2-7,12-13H,8-11H2,1H3,(H2,24,25);2*1H/t19-;;;;;/m0...../s1
• InChIKey: JWMWIDYJJWYWSC-DTFPXZKCSA-N
• XLogP: 18.58
• TPSA: 268.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1777.22
LogP ≤ 5	18.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (2-amino-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-tert-butylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(2-methyl-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The IUPAC name of (2-amino-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-tert-butylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(2-methyl-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen (CID 159044726) is (2-amino-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-tert-butylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(2-methyl-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen.

What is the SMILES notation for (2-amino-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-tert-butylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(2-methyl-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The canonical SMILES for (2-amino-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-tert-butylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(2-methyl-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen is CC(C)(C)S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1.CC[C@H](C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1OC.Cc1nc2ccc(C(=O)N3CCC4(CC3)Oc3ccccc3-c3c4cnn3C)cc2s1.Cn1cc2c(n1)-c1ccccc1OC21CCN(C(=O)c2ccc3nc(N)sc3c2)CC1.[H][H].[H][H].

What is the InChIKey of (2-amino-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-tert-butylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(2-methyl-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The InChIKey is JWMWIDYJJWYWSC-DTFPXZKCSA-N. The full InChI is InChI=1S/C27H30N2O4.C26H28N2O4S.C24H22N4O2S.C23H21N5O2S.2H2/c1-4-19(2)32-23-12-11-20(18-24(23)31-3)26(30)28-16-13-27(14-17-28)25-10-7-15-29(25)21-8-5-6-9-22(21)33-27;1-25(2,3)33(30,31)20-12-10-19(11-13-20)24(29)27-17-14-26(15-18-27)23-9-6-16-28(23)21-7-4-5-8-22(21)32-26;1-15-26-19-8-7-16(13-21(19)31-15)23(29)28-11-9-24(10-12-28)18-14-25-27(2)22(18)17-5-3-4-6-20(17)30-24;1-27-13-16-20(26-27)15-4-2-3-5-18(15)30-23(16)8-10-28(11-9-23)21(29)14-6-7-17-19(12-14)31-22(24)25-17;;/h5-12,15,18-19H,4,13-14,16-17H2,1-3H3;4-13,16H,14-15,17-18H2,1-3H3;3-8,13-14H,9-12H2,1-2H3;2-7,12-13H,8-11H2,1H3,(H2,24,25);2*1H/t19-;;;;;/m0...../s1.

What are the key properties of (2-amino-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-tert-butylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(2-methyl-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

(2-amino-1,3-benzothiazol-6-yl)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-tert-butylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(2-methyl-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen has a molecular weight of 1777.22 g/mol, XLogP of 18.58, 9 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)-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(4-tert-butylsulfonylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;(2-methyl-1,3-benzothiazol-6-yl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen is sourced from PubChem (CID 159044726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).