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

C14H19N3S — CID 60666991

IUPACN-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-amine
SMILESc1ccc2sc(NCCCN3CCCC3)nc2c1
InChIInChI=1S/C14H19N3S/c1-2-7-13-12(6-1)16-14(18-13)15-8-5-11-17-9-3-4-10-17/h1-2,6-7H,3-5,8-11H2,(H,15,16)
InChIKeyJHAMMJIPPLQBGX-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.19
Rot. Bonds5

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

N-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-amine (PubChem CID 60666991) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is N-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-amine
PubChem CID60666991
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC NameN-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-amine
SMILESc1ccc2sc(NCCCN3CCCC3)nc2c1
InChIInChI=1S/C14H19N3S/c1-2-7-13-12(6-1)16-14(18-13)15-8-5-11-17-9-3-4-10-17/h1-2,6-7H,3-5,8-11H2,(H,15,16)
InChIKeyJHAMMJIPPLQBGX-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-[1-(1,3-benzothiazol-2-yl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 43181788
N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 24710896
3-(1,3-benzothiazol-2-ylamino)propane-1-thiol
CID 101455251
6-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-amine
CID 79142258
N-(2-methyl-3-piperidin-1-ylpropyl)-1,3-benzothiazol-2-amine
CID 47283339
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1,3-benzothiazol-2-amine;dihydrochloride
CID 18460654
N'-(1,3-benzothiazol-2-yl)-N-pyrimidin-2-ylpropane-1,3-diamine
CID 47370704
2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride
CID 44537905
3-(1,3-benzothiazol-2-ylamino)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 154873885
N-(7-methyloctyl)-1,3-benzothiazol-2-amine
CID 103603190
2-(1,3-benzothiazol-2-ylamino)-1-pyrrolidin-1-ylethanone
CID 112683781
bis((E)-but-2-enedioic acid);N-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]-1,3-benzothiazol-2-amine
CID 10189257

Frequently Asked Questions

What is the IUPAC name of N-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-amine (CID 60666991) is N-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-amine is c1ccc2sc(NCCCN3CCCC3)nc2c1.
What is the InChIKey of N-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-amine?
The InChIKey is JHAMMJIPPLQBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-2-7-13-12(6-1)16-14(18-13)15-8-5-11-17-9-3-4-10-17/h1-2,6-7H,3-5,8-11H2,(H,15,16).
What are the key properties of N-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-amine?
N-(3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-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)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 60666991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).