5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-benzothiazol-4-amine

C14H16ClN3S — CID 82853450

IUPAC5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-benzothiazol-4-amine
SMILESClc1ccc2scnc2c1NC1CCN2CCCC12
InChIInChI=1S/C14H16ClN3S/c15-9-3-4-12-14(16-8-19-12)13(9)17-10-5-7-18-6-1-2-11(10)18/h3-4,8,10-11,17H,1-2,5-7H2
InChIKeyCYHKJIMMKNIVIR-UHFFFAOYSA-N
MW293.82 g/mol
LogP3.60
Rot. Bonds2

About 5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-benzothiazol-4-amine

5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-benzothiazol-4-amine (PubChem CID 82853450) has the molecular formula C14H16ClN3S and a molecular weight of 293.82 g/mol. Its IUPAC name is 5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-benzothiazol-4-amine
PubChem CID82853450
Molecular FormulaC14H16ClN3S
Molecular Weight293.82 g/mol
Exact Mass293.08
IUPAC Name5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-benzothiazol-4-amine
SMILESClc1ccc2scnc2c1NC1CCN2CCCC12
InChIInChI=1S/C14H16ClN3S/c15-9-3-4-12-14(16-8-19-12)13(9)17-10-5-7-18-6-1-2-11(10)18/h3-4,8,10-11,17H,1-2,5-7H2
InChIKeyCYHKJIMMKNIVIR-UHFFFAOYSA-N
XLogP3.60
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-benzothiazol-4-amine?
The IUPAC name of 5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-benzothiazol-4-amine (CID 82853450) is 5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-benzothiazol-4-amine.
What is the SMILES notation for 5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-benzothiazol-4-amine?
The canonical SMILES for 5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-benzothiazol-4-amine is Clc1ccc2scnc2c1NC1CCN2CCCC12.
What is the InChIKey of 5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-benzothiazol-4-amine?
The InChIKey is CYHKJIMMKNIVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3S/c15-9-3-4-12-14(16-8-19-12)13(9)17-10-5-7-18-6-1-2-11(10)18/h3-4,8,10-11,17H,1-2,5-7H2.
What are the key properties of 5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-benzothiazol-4-amine?
5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-benzothiazol-4-amine has a molecular weight of 293.82 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1,3-benzothiazol-4-amine is sourced from PubChem (CID 82853450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).