N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine

C17H25N3S — CID 164751318

IUPACN,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine
SMILESC[C@H]1CC[C@H](c2ccc3sc(CCN(C)C)nc3c2)NC1
InChIInChI=1S/C17H25N3S/c1-12-4-6-14(18-11-12)13-5-7-16-15(10-13)19-17(21-16)8-9-20(2)3/h5,7,10,12,14,18H,4,6,8-9,11H2,1-3H3/t12-,14+/m0/s1
InChIKeyWSWAHUHAWBCKMC-GXTWGEPZSA-N
MW303.48 g/mol
LogP3.46
Rot. Bonds4

About N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine

N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine (PubChem CID 164751318) has the molecular formula C17H25N3S and a molecular weight of 303.48 g/mol. Its IUPAC name is N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine
PubChem CID164751318
Molecular FormulaC17H25N3S
Molecular Weight303.48 g/mol
Exact Mass303.18
IUPAC NameN,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine
SMILESC[C@H]1CC[C@H](c2ccc3sc(CCN(C)C)nc3c2)NC1
InChIInChI=1S/C17H25N3S/c1-12-4-6-14(18-11-12)13-5-7-16-15(10-13)19-17(21-16)8-9-20(2)3/h5,7,10,12,14,18H,4,6,8-9,11H2,1-3H3/t12-,14+/m0/s1
InChIKeyWSWAHUHAWBCKMC-GXTWGEPZSA-N
XLogP3.46
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine (CID 164751318) is N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine is C[C@H]1CC[C@H](c2ccc3sc(CCN(C)C)nc3c2)NC1.
What is the InChIKey of N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine?
The InChIKey is WSWAHUHAWBCKMC-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H25N3S/c1-12-4-6-14(18-11-12)13-5-7-16-15(10-13)19-17(21-16)8-9-20(2)3/h5,7,10,12,14,18H,4,6,8-9,11H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine?
N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine has a molecular weight of 303.48 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine is sourced from PubChem (CID 164751318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).