(2-amino-1,3-benzothiazol-5-yl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone

C17H16N4OS — CID 155494071

IUPAC(2-amino-1,3-benzothiazol-5-yl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESNc1nc2cc(C(=O)N3CCCC3c3cccnc3)ccc2s1
InChIInChI=1S/C17H16N4OS/c18-17-20-13-9-11(5-6-15(13)23-17)16(22)21-8-2-4-14(21)12-3-1-7-19-10-12/h1,3,5-7,9-10,14H,2,4,8H2,(H2,18,20)
InChIKeyBHCLMJKHTHDLFC-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.25
Rot. Bonds2

About (2-amino-1,3-benzothiazol-5-yl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone

(2-amino-1,3-benzothiazol-5-yl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone (PubChem CID 155494071) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is (2-amino-1,3-benzothiazol-5-yl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-amino-1,3-benzothiazol-5-yl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
PubChem CID155494071
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name(2-amino-1,3-benzothiazol-5-yl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
SMILESNc1nc2cc(C(=O)N3CCCC3c3cccnc3)ccc2s1
InChIInChI=1S/C17H16N4OS/c18-17-20-13-9-11(5-6-15(13)23-17)16(22)21-8-2-4-14(21)12-3-1-7-19-10-12/h1,3,5-7,9-10,14H,2,4,8H2,(H2,18,20)
InChIKeyBHCLMJKHTHDLFC-UHFFFAOYSA-N
XLogP3.25
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,4-dichlorophenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 110867001
(3-iodophenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 60697684
[4-(aminomethyl)phenyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 43575796
[2-(aminomethyl)-4-pyridinyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 114325684
[4-(chloromethyl)phenyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 43578920
(2,3-dimethyl-1H-indol-5-yl)-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 39490617
[4-(2-amino-6-methylpyrimidin-4-yl)phenyl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 119061895
(2,4-dimethyl-1,3-thiazol-5-yl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 136551647
(4-nitrophenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 10913511
(3,5-dimethoxyphenyl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 110867000
(3,5-dichloro-4-methylphenyl)-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 97207892
[4-(5-hydroxy-6-methyl-2-pyridinyl)phenyl]-(2-pyridin-3-ylpyrrolidin-1-yl)methanone
CID 163306466

Frequently Asked Questions

What is the IUPAC name of (2-amino-1,3-benzothiazol-5-yl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (2-amino-1,3-benzothiazol-5-yl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone (CID 155494071) is (2-amino-1,3-benzothiazol-5-yl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-amino-1,3-benzothiazol-5-yl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2-amino-1,3-benzothiazol-5-yl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone is Nc1nc2cc(C(=O)N3CCCC3c3cccnc3)ccc2s1.
What is the InChIKey of (2-amino-1,3-benzothiazol-5-yl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone?
The InChIKey is BHCLMJKHTHDLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c18-17-20-13-9-11(5-6-15(13)23-17)16(22)21-8-2-4-14(21)12-3-1-7-19-10-12/h1,3,5-7,9-10,14H,2,4,8H2,(H2,18,20).
What are the key properties of (2-amino-1,3-benzothiazol-5-yl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone?
(2-amino-1,3-benzothiazol-5-yl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone has a molecular weight of 324.41 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-1,3-benzothiazol-5-yl)-(2-pyridin-3-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 155494071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).