4-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-amine

C17H18N4S — CID 163922043

IUPAC4-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-amine
SMILESNc1nc2c(-c3cc(CN4CCCC4)ccn3)cccc2s1
InChIInChI=1S/C17H18N4S/c18-17-20-16-13(4-3-5-15(16)22-17)14-10-12(6-7-19-14)11-21-8-1-2-9-21/h3-7,10H,1-2,8-9,11H2,(H2,18,20)
InChIKeyRBFQLGOFSMITRD-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.54
Rot. Bonds3

About 4-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-amine

4-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-amine (PubChem CID 163922043) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is 4-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-amine
PubChem CID163922043
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC Name4-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-amine
SMILESNc1nc2c(-c3cc(CN4CCCC4)ccn3)cccc2s1
InChIInChI=1S/C17H18N4S/c18-17-20-16-13(4-3-5-15(16)22-17)14-10-12(6-7-19-14)11-21-8-1-2-9-21/h3-7,10H,1-2,8-9,11H2,(H2,18,20)
InChIKeyRBFQLGOFSMITRD-UHFFFAOYSA-N
XLogP3.54
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-pyrrolidin-1-ylpropoxy)-1,3-benzothiazol-2-amine
CID 175835761
3-(azepan-1-ylmethyl)aniline
CID 6484183
6-[[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
CID 123779226
1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-4-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]-1,4-diazepane
CID 59037165
N-(4-methyl-1,3-benzothiazol-2-yl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 55985259
7-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,3]thiazolo[4,5-h][3]benzazepin-2-amine
CID 71541174
4-(piperidin-1-ylmethyl)-2-(3,4,5-trimethoxyphenyl)pyridine;tetrahydrochloride
CID 141070239
6-[3-(piperidin-1-ylmethyl)phenyl]pyrido[2,3-b]pyrazine
CID 46196307
N-[2-chloro-3-[2-chloro-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-amine
CID 135174096
2-[5-(1,3-benzothiazol-2-yl)-2-[[3-(piperidin-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]acetonitrile
CID 69252892
3-N-[3-[[4-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]propyl]-1,2,5-thiadiazole-3,4-diamine
CID 13313699
3-[3-(pyrrolidin-1-ylmethyl)phenyl]propan-1-amine
CID 117311503

Frequently Asked Questions

What is the IUPAC name of 4-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 4-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-amine (CID 163922043) is 4-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-amine is Nc1nc2c(-c3cc(CN4CCCC4)ccn3)cccc2s1.
What is the InChIKey of 4-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-amine?
The InChIKey is RBFQLGOFSMITRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S/c18-17-20-16-13(4-3-5-15(16)22-17)14-10-12(6-7-19-14)11-21-8-1-2-9-21/h3-7,10H,1-2,8-9,11H2,(H2,18,20).
What are the key properties of 4-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-amine?
4-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-amine has a molecular weight of 310.43 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(pyrrolidin-1-ylmethyl)-2-pyridinyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 163922043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).