N-[3-(1,3-benzothiazol-2-yl)-6-(cyclohexylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-(oxan-4-ylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;tert-butyl 4-[[2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]amino]piperidine-1-carboxylate

C72H86N10O6S6 — CID 158772937

About N-[3-(1,3-benzothiazol-2-yl)-6-(cyclohexylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-(oxan-4-ylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;tert-butyl 4-[[2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]amino]piperidine-1-carboxylate

N-[3-(1,3-benzothiazol-2-yl)-6-(cyclohexylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-(oxan-4-ylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;tert-butyl 4-[[2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]amino]piperidine-1-carboxylate (PubChem CID 158772937) has the molecular formula C72H86N10O6S6 and a molecular weight of 1379.95 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-(cyclohexylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-(oxan-4-ylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;tert-butyl 4-[[2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)-6-(cyclohexylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-(oxan-4-ylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;tert-butyl 4-[[2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]amino]piperidine-1-carboxylate
• PubChem CID: 158772937
• Molecular Formula: C72H86N10O6S6
• Molecular Weight: 1379.95 g/mol
• Exact Mass: 1378.51
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)-6-(cyclohexylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-(oxan-4-ylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;tert-butyl 4-[[2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]amino]piperidine-1-carboxylate
• SMILES: CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCC(NC1CCCCC1)C2.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCC(NC1CCN(C(=O)OC(C)(C)C)CC1)C2.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCC(NC1CCOCC1)C2
• InChI: InChI=1S/C27H34N4O3S2.C23H27N3OS2.C22H25N3O2S2/c1-16(32)28-24-23(25-30-20-7-5-6-8-21(20)35-25)19-10-9-18(15-22(19)36-24)29-17-11-13-31(14-12-17)26(33)34-27(2,3)4;1-14(27)24-22-21(23-26-18-9-5-6-10-19(18)28-23)17-12-11-16(13-20(17)29-22)25-15-7-3-2-4-8-15;1-13(26)23-21-20(22-25-17-4-2-3-5-18(17)28-22)16-7-6-15(12-19(16)29-21)24-14-8-10-27-11-9-14/h5-8,17-18,29H,9-15H2,1-4H3,(H,28,32);5-6,9-10,15-16,25H,2-4,7-8,11-13H2,1H3,(H,24,27);2-5,14-15,24H,6-12H2,1H3,(H,23,26)
• InChIKey: IQCJEJRAYIKOGV-UHFFFAOYSA-N
• XLogP: 16.20
• TPSA: 200.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1379.95
LogP ≤ 5	16.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-(cyclohexylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-(oxan-4-ylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;tert-butyl 4-[[2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]amino]piperidine-1-carboxylate?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-(cyclohexylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-(oxan-4-ylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;tert-butyl 4-[[2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]amino]piperidine-1-carboxylate (CID 158772937) is N-[3-(1,3-benzothiazol-2-yl)-6-(cyclohexylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-(oxan-4-ylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;tert-butyl 4-[[2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-(cyclohexylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-(oxan-4-ylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;tert-butyl 4-[[2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-(cyclohexylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-(oxan-4-ylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;tert-butyl 4-[[2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]amino]piperidine-1-carboxylate is CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCC(NC1CCCCC1)C2.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCC(NC1CCN(C(=O)OC(C)(C)C)CC1)C2.CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCC(NC1CCOCC1)C2.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-(cyclohexylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-(oxan-4-ylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;tert-butyl 4-[[2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]amino]piperidine-1-carboxylate?

The InChIKey is IQCJEJRAYIKOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3S2.C23H27N3OS2.C22H25N3O2S2/c1-16(32)28-24-23(25-30-20-7-5-6-8-21(20)35-25)19-10-9-18(15-22(19)36-24)29-17-11-13-31(14-12-17)26(33)34-27(2,3)4;1-14(27)24-22-21(23-26-18-9-5-6-10-19(18)28-23)17-12-11-16(13-20(17)29-22)25-15-7-3-2-4-8-15;1-13(26)23-21-20(22-25-17-4-2-3-5-18(17)28-22)16-7-6-15(12-19(16)29-21)24-14-8-10-27-11-9-14/h5-8,17-18,29H,9-15H2,1-4H3,(H,28,32);5-6,9-10,15-16,25H,2-4,7-8,11-13H2,1H3,(H,24,27);2-5,14-15,24H,6-12H2,1H3,(H,23,26).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-(cyclohexylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-(oxan-4-ylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;tert-butyl 4-[[2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]amino]piperidine-1-carboxylate?

N-[3-(1,3-benzothiazol-2-yl)-6-(cyclohexylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-(oxan-4-ylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;tert-butyl 4-[[2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]amino]piperidine-1-carboxylate has a molecular weight of 1379.95 g/mol, XLogP of 16.20, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)-6-(cyclohexylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;N-[3-(1,3-benzothiazol-2-yl)-6-(oxan-4-ylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide;tert-butyl 4-[[2-acetamido-3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 158772937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).