(1S,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one

C28H34N4O3S — CID 123540451

About (1S,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one

(1S,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one (PubChem CID 123540451) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is (1S,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one.

Molecular Properties

• Compound Name: (1S,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one
• PubChem CID: 123540451
• Molecular Formula: C28H34N4O3S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.24
• IUPAC Name: (1S,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one
• SMILES: O=C1C[C@@H]2C[C@H]1c1c2c(O)n(C[C@@H]2CCCC[C@H]2CN2CCN(c3nsc4ccccc34)CC2)c1O
• InChI: InChI=1S/C28H34N4O3S/c33-22-14-19-13-21(22)25-24(19)27(34)32(28(25)35)16-18-6-2-1-5-17(18)15-30-9-11-31(12-10-30)26-20-7-3-4-8-23(20)36-29-26/h3-4,7-8,17-19,21,34-35H,1-2,5-6,9-16H2/t17-,18-,19-,21+/m0/s1
• InChIKey: UPCCHGSQHPBRIX-VNYTWHDVSA-N
• XLogP: 4.68
• TPSA: 81.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one?

The IUPAC name of (1S,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one (CID 123540451) is (1S,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one.

What is the SMILES notation for (1S,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one?

The canonical SMILES for (1S,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one is O=C1C[C@@H]2C[C@H]1c1c2c(O)n(C[C@@H]2CCCC[C@H]2CN2CCN(c3nsc4ccccc34)CC2)c1O.

What is the InChIKey of (1S,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one?

The InChIKey is UPCCHGSQHPBRIX-VNYTWHDVSA-N. The full InChI is InChI=1S/C28H34N4O3S/c33-22-14-19-13-21(22)25-24(19)27(34)32(28(25)35)16-18-6-2-1-5-17(18)15-30-9-11-31(12-10-30)26-20-7-3-4-8-23(20)36-29-26/h3-4,7-8,17-19,21,34-35H,1-2,5-6,9-16H2/t17-,18-,19-,21+/m0/s1.

What are the key properties of (1S,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one?

(1S,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one has a molecular weight of 506.67 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-8-one is sourced from PubChem (CID 123540451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).