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

C27H32N4O3S — CID 58098004

IUPACN-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC[C@H]1CCCC[C@@H]1CN1CCN(c2nsc3ccccc23)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H32N4O3S/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/h3-4,7-10,15,20-21H,1-2,5-6,11-14,16-18H2,(H,28,32)/t20-,21-/m1/s1
InChIKeyOYWYSFXPVWFWKS-NHCUHLMSSA-N
MW492.65 g/mol
LogP4.38
Rot. Bonds6

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

N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 58098004) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID58098004
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC NameN-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC[C@H]1CCCC[C@@H]1CN1CCN(c2nsc3ccccc23)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H32N4O3S/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/h3-4,7-10,15,20-21H,1-2,5-6,11-14,16-18H2,(H,28,32)/t20-,21-/m1/s1
InChIKeyOYWYSFXPVWFWKS-NHCUHLMSSA-N
XLogP4.38
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[(1S,2S)-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

[(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
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
(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
[(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
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
(1S,2R,6S,7R)-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;ethene
CID 159864004

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide (CID 58098004) is N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide is O=C(NC[C@H]1CCCC[C@@H]1CN1CCN(c2nsc3ccccc23)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is OYWYSFXPVWFWKS-NHCUHLMSSA-N. The full InChI is InChI=1S/C27H32N4O3S/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/h3-4,7-10,15,20-21H,1-2,5-6,11-14,16-18H2,(H,28,32)/t20-,21-/m1/s1.
What are the key properties of N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide?
N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 492.65 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S)-2-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]cyclohexyl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 58098004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).