N-methyl-N-[(3R,4S)-3-methyl-1-(3-phenylprop-2-enyl)piperidin-4-yl]-1,3-benzothiazol-2-amine

C23H27N3S — CID 67925700

IUPACN-methyl-N-[(3R,4S)-3-methyl-1-(3-phenylprop-2-enyl)piperidin-4-yl]-1,3-benzothiazol-2-amine
SMILESC[C@@H]1CN(CC=Cc2ccccc2)CC[C@@H]1N(C)c1nc2ccccc2s1
InChIInChI=1S/C23H27N3S/c1-18-17-26(15-8-11-19-9-4-3-5-10-19)16-14-21(18)25(2)23-24-20-12-6-7-13-22(20)27-23/h3-13,18,21H,14-17H2,1-2H3/t18-,21+/m1/s1
InChIKeyORIHSYCMPIZHIB-NQIIRXRSSA-N
MW377.56 g/mol
LogP5.16
Rot. Bonds5

About N-methyl-N-[(3R,4S)-3-methyl-1-(3-phenylprop-2-enyl)piperidin-4-yl]-1,3-benzothiazol-2-amine

N-methyl-N-[(3R,4S)-3-methyl-1-(3-phenylprop-2-enyl)piperidin-4-yl]-1,3-benzothiazol-2-amine (PubChem CID 67925700) has the molecular formula C23H27N3S and a molecular weight of 377.56 g/mol. Its IUPAC name is N-methyl-N-[(3R,4S)-3-methyl-1-(3-phenylprop-2-enyl)piperidin-4-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-methyl-N-[(3R,4S)-3-methyl-1-(3-phenylprop-2-enyl)piperidin-4-yl]-1,3-benzothiazol-2-amine
PubChem CID67925700
Molecular FormulaC23H27N3S
Molecular Weight377.56 g/mol
Exact Mass377.19
IUPAC NameN-methyl-N-[(3R,4S)-3-methyl-1-(3-phenylprop-2-enyl)piperidin-4-yl]-1,3-benzothiazol-2-amine
SMILESC[C@@H]1CN(CC=Cc2ccccc2)CC[C@@H]1N(C)c1nc2ccccc2s1
InChIInChI=1S/C23H27N3S/c1-18-17-26(15-8-11-19-9-4-3-5-10-19)16-14-21(18)25(2)23-24-20-12-6-7-13-22(20)27-23/h3-13,18,21H,14-17H2,1-2H3/t18-,21+/m1/s1
InChIKeyORIHSYCMPIZHIB-NQIIRXRSSA-N
XLogP5.16
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.56
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

but-2-enedioic acid;2-[methyl-[1-(3-phenylprop-2-enyl)piperidin-4-yl]amino]-1,3-benzothiazol-5-ol
CID 67925663
N-methyl-N-(3-methylpiperidin-4-yl)-1,3-benzothiazol-2-amine
CID 14576069
3-(1,3-benzothiazol-2-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 2104299
2-N,2-N,4-N-trimethyl-4-N-[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 172902469
(3R)-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-ol
CID 129368573
2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-1,3-benzothiazole
CID 114682379
1,7-bis[4-[1,3-benzothiazol-2-yl(methyl)amino]piperidin-1-yl]heptane-1,7-dione
CID 59031007
N-[1-[4-(4-chlorophenoxy)butyl]-3-methoxypiperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine
CID 14575495
2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 90605675
4-N-(1,3-benzothiazol-2-yl)-4-N-methylcyclohexane-1,4-diamine
CID 79116231
2-methyl-4-(3-phenylprop-2-enyl)morpholine
CID 165349535
1-(3-phenylprop-2-enyl)pyrrolidine-3-carboxylic acid
CID 76985412

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3R,4S)-3-methyl-1-(3-phenylprop-2-enyl)piperidin-4-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-methyl-N-[(3R,4S)-3-methyl-1-(3-phenylprop-2-enyl)piperidin-4-yl]-1,3-benzothiazol-2-amine (CID 67925700) is N-methyl-N-[(3R,4S)-3-methyl-1-(3-phenylprop-2-enyl)piperidin-4-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-methyl-N-[(3R,4S)-3-methyl-1-(3-phenylprop-2-enyl)piperidin-4-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-methyl-N-[(3R,4S)-3-methyl-1-(3-phenylprop-2-enyl)piperidin-4-yl]-1,3-benzothiazol-2-amine is C[C@@H]1CN(CC=Cc2ccccc2)CC[C@@H]1N(C)c1nc2ccccc2s1.
What is the InChIKey of N-methyl-N-[(3R,4S)-3-methyl-1-(3-phenylprop-2-enyl)piperidin-4-yl]-1,3-benzothiazol-2-amine?
The InChIKey is ORIHSYCMPIZHIB-NQIIRXRSSA-N. The full InChI is InChI=1S/C23H27N3S/c1-18-17-26(15-8-11-19-9-4-3-5-10-19)16-14-21(18)25(2)23-24-20-12-6-7-13-22(20)27-23/h3-13,18,21H,14-17H2,1-2H3/t18-,21+/m1/s1.
What are the key properties of N-methyl-N-[(3R,4S)-3-methyl-1-(3-phenylprop-2-enyl)piperidin-4-yl]-1,3-benzothiazol-2-amine?
N-methyl-N-[(3R,4S)-3-methyl-1-(3-phenylprop-2-enyl)piperidin-4-yl]-1,3-benzothiazol-2-amine has a molecular weight of 377.56 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3R,4S)-3-methyl-1-(3-phenylprop-2-enyl)piperidin-4-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 67925700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).