(2R)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carbaldehyde

C20H27N3OS — CID 169112369

IUPAC(2R)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carbaldehyde
SMILESCC1CC[C@H](c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C=O)C1
InChIInChI=1S/C20H27N3OS/c1-14-3-5-18(23(12-14)13-24)16-4-6-19-17(11-16)21-20(25-19)15-7-9-22(2)10-8-15/h4,6,11,13-15,18H,3,5,7-10,12H2,1-2H3/t14?,18-/m1/s1
InChIKeyTZTTYBPFLQRBMD-XPKAQORNSA-N
MW357.52 g/mol
LogP4.03
Rot. Bonds3

About (2R)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carbaldehyde

(2R)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carbaldehyde (PubChem CID 169112369) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is (2R)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name(2R)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carbaldehyde
PubChem CID169112369
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name(2R)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carbaldehyde
SMILESCC1CC[C@H](c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C=O)C1
InChIInChI=1S/C20H27N3OS/c1-14-3-5-18(23(12-14)13-24)16-4-6-19-17(11-16)21-20(25-19)15-7-9-22(2)10-8-15/h4,6,11,13-15,18H,3,5,7-10,12H2,1-2H3/t14?,18-/m1/s1
InChIKeyTZTTYBPFLQRBMD-XPKAQORNSA-N
XLogP4.03
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(5,6-dimethyl-3-pyridinyl)-2-[5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
CID 164961807
N-(5-chloro-6-methyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
CID 164753520
2-[(2R,5S)-5-methyl-2-[2-[(3R)-1-methylpiperidin-3-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
CID 169113507
2-fluoro-5-[[2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 169112511
1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole
CID 178053049
2-[(2R,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-6-yl]acetamide
CID 169113775
2-[(5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxo-N-[2-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-c]pyridin-4-yl]acetamide
CID 169114637
2-methoxy-5-[[2-[(5S)-5-methyl-2-[2-(1-methylpyrrolidin-3-yl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164750093
tert-butyl (5S)-2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;tert-butyl (5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
CID 165019591
2,2,2-trifluoroethyl 2-[(2R,5S)-2-[2-[4-(dimethylamino)cyclohexyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetate
CID 169114766
N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2S,5S)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]cyclohexyl]-2-oxoacetamide
CID 177091959
N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-[(4R)-1-methyl-2-oxopiperidin-4-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
CID 164753331

Frequently Asked Questions

What is the IUPAC name of (2R)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carbaldehyde?
The IUPAC name of (2R)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carbaldehyde (CID 169112369) is (2R)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carbaldehyde.
What is the SMILES notation for (2R)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carbaldehyde?
The canonical SMILES for (2R)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carbaldehyde is CC1CC[C@H](c2ccc3sc(C4CCN(C)CC4)nc3c2)N(C=O)C1.
What is the InChIKey of (2R)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carbaldehyde?
The InChIKey is TZTTYBPFLQRBMD-XPKAQORNSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-14-3-5-18(23(12-14)13-24)16-4-6-19-17(11-16)21-20(25-19)15-7-9-22(2)10-8-15/h4,6,11,13-15,18H,3,5,7-10,12H2,1-2H3/t14?,18-/m1/s1.
What are the key properties of (2R)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carbaldehyde?
(2R)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carbaldehyde has a molecular weight of 357.52 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 169112369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).