1-(1,3-benzothiazol-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol

C14H19N3OS — CID 66051637

IUPAC1-(1,3-benzothiazol-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1c1nc2ccccc2s1
InChIInChI=1S/C14H19N3OS/c1-16(2)8-10-7-11(18)9-17(10)14-15-12-5-3-4-6-13(12)19-14/h3-6,10-11,18H,7-9H2,1-2H3
InChIKeyUDKDGZYZUKDKRN-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.80
Rot. Bonds3

About 1-(1,3-benzothiazol-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol

1-(1,3-benzothiazol-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol (PubChem CID 66051637) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
PubChem CID66051637
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name1-(1,3-benzothiazol-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
SMILESCN(C)CC1CC(O)CN1c1nc2ccccc2s1
InChIInChI=1S/C14H19N3OS/c1-16(2)8-10-7-11(18)9-17(10)14-15-12-5-3-4-6-13(12)19-14/h3-6,10-11,18H,7-9H2,1-2H3
InChIKeyUDKDGZYZUKDKRN-UHFFFAOYSA-N
XLogP1.80
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidine-2-carboxamide
CID 126836110
1-(3-amino-1,2,4-thiadiazol-5-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66281221
methyl 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
CID 115424762
1-(1,3-benzothiazol-2-yl)-N,N-dimethylpyrrolidin-3-amine
CID 141142598
1-(2-aminopyrimidin-4-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 80856576
1-[(3R,4R)-1-(1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 135096527
(1S,5R)-9-(1,3-benzothiazol-2-yl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 163310507
2-(3-chloro-4-methylpiperidin-1-yl)-1,3-benzothiazole
CID 102960755
N-[[(2S)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methyl]-3,4-dimethoxy-N-methylbenzamide
CID 69308389
1-[4-(1,3-benzothiazol-2-yl)-3-methylpiperazin-1-yl]-2-methylpropan-2-ol
CID 133486518
1-[2-(aminomethyl)-3-chlorophenyl]-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66054390
3-(1,3-benzothiazol-2-yl)-4-hydroxy-1-methylimidazolidin-2-one
CID 70624053

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol (CID 66051637) is 1-(1,3-benzothiazol-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol is CN(C)CC1CC(O)CN1c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
The InChIKey is UDKDGZYZUKDKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-16(2)8-10-7-11(18)9-17(10)14-15-12-5-3-4-6-13(12)19-14/h3-6,10-11,18H,7-9H2,1-2H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol?
1-(1,3-benzothiazol-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol has a molecular weight of 277.39 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-5-[(dimethylamino)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 66051637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).