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

C29H35F3N4O3S — CID 90709633

IUPAC(1S,7S,8S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
SMILESOc1c2c(c(O)n1C[C@@H]1CCCC[C@H]1CN1CCN(c3nsc4ccccc34)CC1)[C@@H]1C[C@H]2C[C@@]1(O)C(F)(F)F
InChIInChI=1S/C29H35F3N4O3S/c30-29(31,32)28(39)14-19-13-21(28)24-23(19)26(37)36(27(24)38)16-18-6-2-1-5-17(18)15-34-9-11-35(12-10-34)25-20-7-3-4-8-22(20)40-33-25/h3-4,7-8,17-19,21,37-39H,1-2,5-6,9-16H2/t17-,18-,19-,21-,28-/m0/s1
InChIKeyJJZYPAGMZIOEBW-KQBDBNEBSA-N
MW576.69 g/mol
LogP5.41
Rot. Bonds5

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

(1S,7S,8S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol (PubChem CID 90709633) has the molecular formula C29H35F3N4O3S and a molecular weight of 576.69 g/mol. Its IUPAC name is (1S,7S,8S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol.

Molecular Properties

Compound Name(1S,7S,8S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
PubChem CID90709633
Molecular FormulaC29H35F3N4O3S
Molecular Weight576.69 g/mol
Exact Mass576.24
IUPAC Name(1S,7S,8S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol
SMILESOc1c2c(c(O)n1C[C@@H]1CCCC[C@H]1CN1CCN(c3nsc4ccccc34)CC1)[C@@H]1C[C@H]2C[C@@]1(O)C(F)(F)F
InChIInChI=1S/C29H35F3N4O3S/c30-29(31,32)28(39)14-19-13-21(28)24-23(19)26(37)36(27(24)38)16-18-6-2-1-5-17(18)15-34-9-11-35(12-10-34)25-20-7-3-4-8-22(20)40-33-25/h3-4,7-8,17-19,21,37-39H,1-2,5-6,9-16H2/t17-,18-,19-,21-,28-/m0/s1
InChIKeyJJZYPAGMZIOEBW-KQBDBNEBSA-N
XLogP5.41
TPSA84.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,7S,8S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7S,8S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol?
The IUPAC name of (1S,7S,8S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol (CID 90709633) is (1S,7S,8S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol.
What is the SMILES notation for (1S,7S,8S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol?
The canonical SMILES for (1S,7S,8S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol is Oc1c2c(c(O)n1C[C@@H]1CCCC[C@H]1CN1CCN(c3nsc4ccccc34)CC1)[C@@H]1C[C@H]2C[C@@]1(O)C(F)(F)F.
What is the InChIKey of (1S,7S,8S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol?
The InChIKey is JJZYPAGMZIOEBW-KQBDBNEBSA-N. The full InChI is InChI=1S/C29H35F3N4O3S/c30-29(31,32)28(39)14-19-13-21(28)24-23(19)26(37)36(27(24)38)16-18-6-2-1-5-17(18)15-34-9-11-35(12-10-34)25-20-7-3-4-8-22(20)40-33-25/h3-4,7-8,17-19,21,37-39H,1-2,5-6,9-16H2/t17-,18-,19-,21-,28-/m0/s1.
What are the key properties of (1S,7S,8S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol?
(1S,7S,8S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol has a molecular weight of 576.69 g/mol, XLogP of 5.41, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,8S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-8-(trifluoromethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5,8-triol is sourced from PubChem (CID 90709633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).