1-[[3-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-3-ol

C18H20N4OS — CID 146145236

IUPAC1-[[3-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-3-ol
SMILESOC1CCN(Cc2cccc(NCc3cccc4nsnc34)c2)C1
InChIInChI=1S/C18H20N4OS/c23-16-7-8-22(12-16)11-13-3-1-5-15(9-13)19-10-14-4-2-6-17-18(14)21-24-20-17/h1-6,9,16,19,23H,7-8,10-12H2
InChIKeyYZAMVJYKOMFQLQ-UHFFFAOYSA-N
MW340.45 g/mol
LogP2.87
Rot. Bonds5

About 1-[[3-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-3-ol

1-[[3-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-3-ol (PubChem CID 146145236) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-[[3-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[3-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-3-ol
PubChem CID146145236
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name1-[[3-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-3-ol
SMILESOC1CCN(Cc2cccc(NCc3cccc4nsnc34)c2)C1
InChIInChI=1S/C18H20N4OS/c23-16-7-8-22(12-16)11-13-3-1-5-15(9-13)19-10-14-4-2-6-17-18(14)21-24-20-17/h1-6,9,16,19,23H,7-8,10-12H2
InChIKeyYZAMVJYKOMFQLQ-UHFFFAOYSA-N
XLogP2.87
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-1-(2,1,3-benzothiadiazol-4-ylmethyl)-4-(3-methoxyphenyl)piperidin-3-ol
CID 50959036
1-[1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidin-3-yl]pyrazole-3-carboxylic acid
CID 146144687
N-[3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]phenyl]-2-methylpropanamide
CID 22049346
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-ol
CID 103882936
3-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 62941703
N-[3-(pyrazol-1-ylmethyl)phenyl]-2,1,3-benzothiadiazole-4-carboxamide
CID 42545419
N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-(1-pyrimidin-2-ylpiperidin-3-yl)methanamine
CID 146145127
(3R)-1-(naphthalen-1-ylmethyl)pyrrolidin-3-ol
CID 10823187
1-[[2-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]phenyl]methyl]pyrrolidin-3-ol
CID 133452871
N-[[4-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]quinoxaline-5-carboxamide
CID 166244848
(3S)-1-(quinolin-6-ylmethyl)pyrrolidin-3-ol
CID 79031483

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-[[3-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-3-ol (CID 146145236) is 1-[[3-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[3-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[[3-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-3-ol is OC1CCN(Cc2cccc(NCc3cccc4nsnc34)c2)C1.
What is the InChIKey of 1-[[3-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-3-ol?
The InChIKey is YZAMVJYKOMFQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS/c23-16-7-8-22(12-16)11-13-3-1-5-15(9-13)19-10-14-4-2-6-17-18(14)21-24-20-17/h1-6,9,16,19,23H,7-8,10-12H2.
What are the key properties of 1-[[3-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-3-ol?
1-[[3-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-3-ol has a molecular weight of 340.45 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2,1,3-benzothiadiazol-4-ylmethylamino)phenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 146145236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).