4-[5-[(2R,5S)-1,5-dimethylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-N,N-dimethylbutan-1-amine

C20H31N3S — CID 177204990

IUPAC4-[5-[(2R,5S)-1,5-dimethylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-N,N-dimethylbutan-1-amine
SMILESC[C@H]1CC[C@H](c2ccc3sc(CCCCN(C)C)nc3c2)N(C)C1
InChIInChI=1S/C20H31N3S/c1-15-8-10-18(23(4)14-15)16-9-11-19-17(13-16)21-20(24-19)7-5-6-12-22(2)3/h9,11,13,15,18H,5-8,10,12,14H2,1-4H3/t15-,18+/m0/s1
InChIKeyROGGOOXWIZKMHP-MAUKXSAKSA-N
MW345.56 g/mol
LogP4.58
Rot. Bonds6

About 4-[5-[(2R,5S)-1,5-dimethylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-N,N-dimethylbutan-1-amine

4-[5-[(2R,5S)-1,5-dimethylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-N,N-dimethylbutan-1-amine (PubChem CID 177204990) has the molecular formula C20H31N3S and a molecular weight of 345.56 g/mol. Its IUPAC name is 4-[5-[(2R,5S)-1,5-dimethylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-[5-[(2R,5S)-1,5-dimethylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-N,N-dimethylbutan-1-amine
PubChem CID177204990
Molecular FormulaC20H31N3S
Molecular Weight345.56 g/mol
Exact Mass345.22
IUPAC Name4-[5-[(2R,5S)-1,5-dimethylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-N,N-dimethylbutan-1-amine
SMILESC[C@H]1CC[C@H](c2ccc3sc(CCCCN(C)C)nc3c2)N(C)C1
InChIInChI=1S/C20H31N3S/c1-15-8-10-18(23(4)14-15)16-9-11-19-17(13-16)21-20(24-19)7-5-6-12-22(2)3/h9,11,13,15,18H,5-8,10,12,14H2,1-4H3/t15-,18+/m0/s1
InChIKeyROGGOOXWIZKMHP-MAUKXSAKSA-N
XLogP4.58
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.56
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-[5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]ethanamine
CID 164751318
N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide
CID 164752649
2-(2-methoxyethyl)-5-[(2R,5S)-5-methylpiperidin-2-yl]-1,3-benzothiazole
CID 164753062
(2R)-5-methyl-2-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]piperidine-1-carbaldehyde
CID 169112369
2-methoxy-5-[[2-[(2R,5S)-5-methyl-2-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 164750095
tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-[2-(2-methoxyethyl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
CID 164751396
(2R)-N,N-dimethyl-1-[5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-yl]propan-2-amine
CID 164752974
2-butyl-5-iodo-1,3-benzothiazole
CID 166963471
N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(2-morpholin-4-ylethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(morpholin-4-ylmethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide;N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-5-methyl-2-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
CID 164999348
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
5-[[2-[(2S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-methoxypyridine-3-carboxamide
CID 167033076
2-[(2R,5S)-5-methyl-2-[2-[(3R)-1-methylpiperidin-3-yl]-1,3-benzothiazol-5-yl]piperidin-1-yl]-2-oxoacetamide
CID 169113507

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2R,5S)-1,5-dimethylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-N,N-dimethylbutan-1-amine?
The IUPAC name of 4-[5-[(2R,5S)-1,5-dimethylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-N,N-dimethylbutan-1-amine (CID 177204990) is 4-[5-[(2R,5S)-1,5-dimethylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4-[5-[(2R,5S)-1,5-dimethylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4-[5-[(2R,5S)-1,5-dimethylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-N,N-dimethylbutan-1-amine is C[C@H]1CC[C@H](c2ccc3sc(CCCCN(C)C)nc3c2)N(C)C1.
What is the InChIKey of 4-[5-[(2R,5S)-1,5-dimethylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-N,N-dimethylbutan-1-amine?
The InChIKey is ROGGOOXWIZKMHP-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H31N3S/c1-15-8-10-18(23(4)14-15)16-9-11-19-17(13-16)21-20(24-19)7-5-6-12-22(2)3/h9,11,13,15,18H,5-8,10,12,14H2,1-4H3/t15-,18+/m0/s1.
What are the key properties of 4-[5-[(2R,5S)-1,5-dimethylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-N,N-dimethylbutan-1-amine?
4-[5-[(2R,5S)-1,5-dimethylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-N,N-dimethylbutan-1-amine has a molecular weight of 345.56 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2R,5S)-1,5-dimethylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 177204990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).