N-(3-pyrrolidin-1-ylpropyl)-2,1-benzothiazol-3-amine

C14H19N3S — CID 66355718

IUPACN-(3-pyrrolidin-1-ylpropyl)-2,1-benzothiazol-3-amine
SMILESc1ccc2c(NCCCN3CCCC3)snc2c1
InChIInChI=1S/C14H19N3S/c1-2-7-13-12(6-1)14(18-16-13)15-8-5-11-17-9-3-4-10-17/h1-2,6-7,15H,3-5,8-11H2
InChIKeyXZZYCPQPGGSBJQ-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.19
Rot. Bonds5

About N-(3-pyrrolidin-1-ylpropyl)-2,1-benzothiazol-3-amine

N-(3-pyrrolidin-1-ylpropyl)-2,1-benzothiazol-3-amine (PubChem CID 66355718) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is N-(3-pyrrolidin-1-ylpropyl)-2,1-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(3-pyrrolidin-1-ylpropyl)-2,1-benzothiazol-3-amine
PubChem CID66355718
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC NameN-(3-pyrrolidin-1-ylpropyl)-2,1-benzothiazol-3-amine
SMILESc1ccc2c(NCCCN3CCCC3)snc2c1
InChIInChI=1S/C14H19N3S/c1-2-7-13-12(6-1)14(18-16-13)15-8-5-11-17-9-3-4-10-17/h1-2,6-7,15H,3-5,8-11H2
InChIKeyXZZYCPQPGGSBJQ-UHFFFAOYSA-N
XLogP3.19
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine;dihydrochloride
CID 21144905
N'-(2,1-benzothiazol-3-yl)propane-1,3-diamine
CID 66356346
2-chloro-N-(3-pyrrolidin-1-ylpropyl)quinazolin-4-amine
CID 12703170
5-(2,1-benzothiazol-3-ylamino)pentan-1-ol
CID 107302591
N-(2-chloroethyl)-2,1-benzothiazol-3-amine
CID 66354488
N-[3-(2,1-benzothiazol-3-ylamino)propyl]methanesulfonamide
CID 113232085
N-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-amine
CID 60666991
4-(azepan-1-yl)-N-(3-pyrrolidin-1-ylpropyl)quinazolin-2-amine
CID 66903021
2-methyl-N-(3-piperidin-1-ylpropyl)quinolin-4-amine
CID 10859009
4-(azocan-1-yl)-N-(3-pyrrolidin-1-ylpropyl)quinazolin-2-amine
CID 66902985
N-(3,3-dimethylbutyl)-2,1-benzothiazol-3-amine
CID 115613150
N-(2-piperidin-1-ylethyl)acridin-9-amine
CID 4976664

Frequently Asked Questions

What is the IUPAC name of N-(3-pyrrolidin-1-ylpropyl)-2,1-benzothiazol-3-amine?
The IUPAC name of N-(3-pyrrolidin-1-ylpropyl)-2,1-benzothiazol-3-amine (CID 66355718) is N-(3-pyrrolidin-1-ylpropyl)-2,1-benzothiazol-3-amine.
What is the SMILES notation for N-(3-pyrrolidin-1-ylpropyl)-2,1-benzothiazol-3-amine?
The canonical SMILES for N-(3-pyrrolidin-1-ylpropyl)-2,1-benzothiazol-3-amine is c1ccc2c(NCCCN3CCCC3)snc2c1.
What is the InChIKey of N-(3-pyrrolidin-1-ylpropyl)-2,1-benzothiazol-3-amine?
The InChIKey is XZZYCPQPGGSBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-2-7-13-12(6-1)14(18-16-13)15-8-5-11-17-9-3-4-10-17/h1-2,6-7,15H,3-5,8-11H2.
What are the key properties of N-(3-pyrrolidin-1-ylpropyl)-2,1-benzothiazol-3-amine?
N-(3-pyrrolidin-1-ylpropyl)-2,1-benzothiazol-3-amine has a molecular weight of 261.39 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-pyrrolidin-1-ylpropyl)-2,1-benzothiazol-3-amine is sourced from PubChem (CID 66355718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).