[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methanamine;N-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide

C46H60N8O3S2 — CID 159251542

IUPAC[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methanamine;N-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESNC[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1.O=C(NC[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H32N4O3S.C19H28N4S/c32-27(19-9-10-23-24(15-19)34-18-33-23)28-16-20-5-1-2-6-21(20)17-30-11-13-31(14-12-30)26-22-7-3-4-8-25(22)35-29-26;20-13-15-5-1-2-6-16(15)14-22-9-11-23(12-10-22)19-17-7-3-4-8-18(17)24-21-19/h3-4,7-10,15,20-21H,1-2,5-6,11-14,16-18H2,(H,28,32);3-4,7-8,15-16H,1-2,5-6,9-14,20H2/t20-,21-;15-,16-/m00/s1
InChIKeyKVIZFYXKZYFFOX-ZPTXTSJUSA-N
MW837.17 g/mol
LogP7.57
Rot. Bonds10

About [(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methanamine;N-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide

[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methanamine;N-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 159251542) has the molecular formula C46H60N8O3S2 and a molecular weight of 837.17 g/mol. Its IUPAC name is [(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methanamine;N-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methanamine;N-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID159251542
Molecular FormulaC46H60N8O3S2
Molecular Weight837.17 g/mol
Exact Mass836.42
IUPAC Name[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methanamine;N-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESNC[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1.O=C(NC[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H32N4O3S.C19H28N4S/c32-27(19-9-10-23-24(15-19)34-18-33-23)28-16-20-5-1-2-6-21(20)17-30-11-13-31(14-12-30)26-22-7-3-4-8-25(22)35-29-26;20-13-15-5-1-2-6-16(15)14-22-9-11-23(12-10-22)19-17-7-3-4-8-18(17)24-21-19/h3-4,7-10,15,20-21H,1-2,5-6,11-14,16-18H2,(H,28,32);3-4,7-8,15-16H,1-2,5-6,9-14,20H2/t20-,21-;15-,16-/m00/s1
InChIKeyKVIZFYXKZYFFOX-ZPTXTSJUSA-N
XLogP7.57
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.17
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methanamine;N-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 58098004
N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 58097993
(E)-3-(1,3-benzodioxol-5-yl)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]prop-2-enamide
CID 58098027
N-[[(1S,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-9-oxofluorene-2-carboxamide
CID 58098203
(E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopentyl]methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 58098174
N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclopentyl]methyl]-3-(2-methylphenyl)prop-2-enamide
CID 123801801
[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl 4-(1,2-benzothiazol-3-yl)piperazine-1-carboxylate
CID 125390269
(E)-N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 58098140
N-[[2-(bromomethyl)cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 114317356
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)methanone
CID 4870859
(2R,6S,7S)-4-[[(1R,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 140565620
[(1R,2R)-2-(aminomethyl)cyclohexyl]methanol;(1R,2S,6R,7S)-4-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-[[(2R)-2-(hydroxymethyl)cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;(1R,2S,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione;3-piperazin-1-yl-1,2-benzothiazole
CID 161349512

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methanamine;N-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of [(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methanamine;N-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide (CID 159251542) is [(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methanamine;N-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for [(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methanamine;N-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for [(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methanamine;N-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide is NC[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1.O=C(NC[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of [(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methanamine;N-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is KVIZFYXKZYFFOX-ZPTXTSJUSA-N. The full InChI is InChI=1S/C27H32N4O3S.C19H28N4S/c32-27(19-9-10-23-24(15-19)34-18-33-23)28-16-20-5-1-2-6-21(20)17-30-11-13-31(14-12-30)26-22-7-3-4-8-25(22)35-29-26;20-13-15-5-1-2-6-16(15)14-22-9-11-23(12-10-22)19-17-7-3-4-8-18(17)24-21-19/h3-4,7-10,15,20-21H,1-2,5-6,11-14,16-18H2,(H,28,32);3-4,7-8,15-16H,1-2,5-6,9-14,20H2/t20-,21-;15-,16-/m00/s1.
What are the key properties of [(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methanamine;N-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide?
[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methanamine;N-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 837.17 g/mol, XLogP of 7.57, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methanamine;N-[[(1R,2R)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 159251542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).