3-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]heptane-2-carboxamide

C19H24N4OS — CID 119839175

IUPAC3-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC1C2CCC(C2)C1C(=O)Nc1ccc2nc(N3CCCC3)sc2c1
InChIInChI=1S/C19H24N4OS/c20-17-12-4-3-11(9-12)16(17)18(24)21-13-5-6-14-15(10-13)25-19(22-14)23-7-1-2-8-23/h5-6,10-12,16-17H,1-4,7-9,20H2,(H,21,24)
InChIKeyYPHOIMXVVHBGTK-UHFFFAOYSA-N
MW356.50 g/mol
LogP3.21
Rot. Bonds3

About 3-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]heptane-2-carboxamide

3-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 119839175) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 3-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID119839175
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name3-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESNC1C2CCC(C2)C1C(=O)Nc1ccc2nc(N3CCCC3)sc2c1
InChIInChI=1S/C19H24N4OS/c20-17-12-4-3-11(9-12)16(17)18(24)21-13-5-6-14-15(10-13)25-19(22-14)23-7-1-2-8-23/h5-6,10-12,16-17H,1-4,7-9,20H2,(H,21,24)
InChIKeyYPHOIMXVVHBGTK-UHFFFAOYSA-N
XLogP3.21
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 3-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]heptane-2-carboxamide (CID 119839175) is 3-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 3-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 3-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]heptane-2-carboxamide is NC1C2CCC(C2)C1C(=O)Nc1ccc2nc(N3CCCC3)sc2c1.
What is the InChIKey of 3-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is YPHOIMXVVHBGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c20-17-12-4-3-11(9-12)16(17)18(24)21-13-5-6-14-15(10-13)25-19(22-14)23-7-1-2-8-23/h5-6,10-12,16-17H,1-4,7-9,20H2,(H,21,24).
What are the key properties of 3-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]heptane-2-carboxamide?
3-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 356.50 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 119839175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).