2-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-4-yl]-1,3-benzothiazole;hydrochloride

C18H26ClN3S — CID 120897509

IUPAC2-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-4-yl]-1,3-benzothiazole;hydrochloride
SMILESCC1(CN2CCC(c3nc4ccccc4s3)CC2)CCNC1.Cl
InChIInChI=1S/C18H25N3S.ClH/c1-18(8-9-19-12-18)13-21-10-6-14(7-11-21)17-20-15-4-2-3-5-16(15)22-17;/h2-5,14,19H,6-13H2,1H3;1H
InChIKeyAOZXIYAIYDLNCN-UHFFFAOYSA-N
MW351.95 g/mol
LogP3.90
Rot. Bonds3

About 2-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-4-yl]-1,3-benzothiazole;hydrochloride

2-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-4-yl]-1,3-benzothiazole;hydrochloride (PubChem CID 120897509) has the molecular formula C18H26ClN3S and a molecular weight of 351.95 g/mol. Its IUPAC name is 2-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-4-yl]-1,3-benzothiazole;hydrochloride.

Molecular Properties

Compound Name2-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-4-yl]-1,3-benzothiazole;hydrochloride
PubChem CID120897509
Molecular FormulaC18H26ClN3S
Molecular Weight351.95 g/mol
Exact Mass351.15
IUPAC Name2-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-4-yl]-1,3-benzothiazole;hydrochloride
SMILESCC1(CN2CCC(c3nc4ccccc4s3)CC2)CCNC1.Cl
InChIInChI=1S/C18H25N3S.ClH/c1-18(8-9-19-12-18)13-21-10-6-14(7-11-21)17-20-15-4-2-3-5-16(15)22-17;/h2-5,14,19H,6-13H2,1H3;1H
InChIKeyAOZXIYAIYDLNCN-UHFFFAOYSA-N
XLogP3.90
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.95
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-methoxypiperidin-4-yl)methanone
CID 119830434
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-ol
CID 110931478
2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole
CID 3223430
2-[(3-methylpyrrolidin-3-yl)methyl]-1,3-dihydroisoindole
CID 63143249
4-tert-butyl-1-[(3-methylpyrrolidin-3-yl)methyl]piperidine;hydrochloride
CID 120899502
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1429688
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
3-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-tert-butyl-1,2,4-oxadiazole
CID 47034350
6-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 17453612
1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 9241597
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-bromobutan-1-one
CID 62854285
2-(2,8-diazaspiro[5.5]undecan-2-ylmethyl)-1,3-benzothiazole
CID 102850087

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-4-yl]-1,3-benzothiazole;hydrochloride?
The IUPAC name of 2-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-4-yl]-1,3-benzothiazole;hydrochloride (CID 120897509) is 2-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-4-yl]-1,3-benzothiazole;hydrochloride.
What is the SMILES notation for 2-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-4-yl]-1,3-benzothiazole;hydrochloride?
The canonical SMILES for 2-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-4-yl]-1,3-benzothiazole;hydrochloride is CC1(CN2CCC(c3nc4ccccc4s3)CC2)CCNC1.Cl.
What is the InChIKey of 2-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-4-yl]-1,3-benzothiazole;hydrochloride?
The InChIKey is AOZXIYAIYDLNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3S.ClH/c1-18(8-9-19-12-18)13-21-10-6-14(7-11-21)17-20-15-4-2-3-5-16(15)22-17;/h2-5,14,19H,6-13H2,1H3;1H.
What are the key properties of 2-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-4-yl]-1,3-benzothiazole;hydrochloride?
2-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-4-yl]-1,3-benzothiazole;hydrochloride has a molecular weight of 351.95 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-4-yl]-1,3-benzothiazole;hydrochloride is sourced from PubChem (CID 120897509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).