7-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]-1,3-benzothiazole-4-carbonitrile

C26H30N6OS — CID 146442895

IUPAC7-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]-1,3-benzothiazole-4-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncsc23)C[C@H](CN2Cc3ccc(N4CCNCC4)cc3C2)O1
InChIInChI=1S/C26H30N6OS/c1-18-12-32(24-5-3-19(11-27)25-26(24)34-17-29-25)16-23(33-18)15-30-13-20-2-4-22(10-21(20)14-30)31-8-6-28-7-9-31/h2-5,10,17-18,23,28H,6-9,12-16H2,1H3/t18-,23+/m1/s1
InChIKeyCORVFMLKZZWGIC-JPYJTQIMSA-N
MW474.63 g/mol
LogP3.19
Rot. Bonds4

About 7-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]-1,3-benzothiazole-4-carbonitrile

7-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]-1,3-benzothiazole-4-carbonitrile (PubChem CID 146442895) has the molecular formula C26H30N6OS and a molecular weight of 474.63 g/mol. Its IUPAC name is 7-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]-1,3-benzothiazole-4-carbonitrile.

Molecular Properties

Compound Name7-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]-1,3-benzothiazole-4-carbonitrile
PubChem CID146442895
Molecular FormulaC26H30N6OS
Molecular Weight474.63 g/mol
Exact Mass474.22
IUPAC Name7-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]-1,3-benzothiazole-4-carbonitrile
SMILESC[C@@H]1CN(c2ccc(C#N)c3ncsc23)C[C@H](CN2Cc3ccc(N4CCNCC4)cc3C2)O1
InChIInChI=1S/C26H30N6OS/c1-18-12-32(24-5-3-19(11-27)25-26(24)34-17-29-25)16-23(33-18)15-30-13-20-2-4-22(10-21(20)14-30)31-8-6-28-7-9-31/h2-5,10,17-18,23,28H,6-9,12-16H2,1H3/t18-,23+/m1/s1
InChIKeyCORVFMLKZZWGIC-JPYJTQIMSA-N
XLogP3.19
TPSA67.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 7-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]-1,3-benzothiazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(2S,6R)-2-[[4-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-1,3-benzothiazole-4-carbonitrile
CID 146275791
4-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile
CID 146442918
5-[(2R,6S)-2-methyl-6-[(3-piperazin-1-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 146442931
CID 174032573
CID 174032573
5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 118007081
ethyl 1-[2-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]-1,3-dihydroisoindol-5-yl]piperazine-2-carboxylate
CID 146442913
8-[(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile
CID 146329690
5-[(2R,6S)-2-methyl-6-[[8-(1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 146275872
5-[(2R,6R)-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007152
5-[2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 146275769
8-[(2S,6R)-2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile
CID 146329141
8-[(2R,6S)-2-methyl-6-[[5-(2-oxopiperazin-1-yl)isoindol-2-yl]methyl]morpholin-4-yl]quinoxaline-5-carbonitrile
CID 146442950

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]-1,3-benzothiazole-4-carbonitrile?
The IUPAC name of 7-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]-1,3-benzothiazole-4-carbonitrile (CID 146442895) is 7-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]-1,3-benzothiazole-4-carbonitrile.
What is the SMILES notation for 7-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]-1,3-benzothiazole-4-carbonitrile?
The canonical SMILES for 7-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]-1,3-benzothiazole-4-carbonitrile is C[C@@H]1CN(c2ccc(C#N)c3ncsc23)C[C@H](CN2Cc3ccc(N4CCNCC4)cc3C2)O1.
What is the InChIKey of 7-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]-1,3-benzothiazole-4-carbonitrile?
The InChIKey is CORVFMLKZZWGIC-JPYJTQIMSA-N. The full InChI is InChI=1S/C26H30N6OS/c1-18-12-32(24-5-3-19(11-27)25-26(24)34-17-29-25)16-23(33-18)15-30-13-20-2-4-22(10-21(20)14-30)31-8-6-28-7-9-31/h2-5,10,17-18,23,28H,6-9,12-16H2,1H3/t18-,23+/m1/s1.
What are the key properties of 7-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]-1,3-benzothiazole-4-carbonitrile?
7-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]-1,3-benzothiazole-4-carbonitrile has a molecular weight of 474.63 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]-1,3-benzothiazole-4-carbonitrile is sourced from PubChem (CID 146442895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).