N-(6-bromo-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylpropanamide

C14H16BrN3OS — CID 170553043

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylpropanamide
SMILESO=C(CCN1CCCC1)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C14H16BrN3OS/c15-10-3-4-11-12(9-10)20-14(16-11)17-13(19)5-8-18-6-1-2-7-18/h3-4,9H,1-2,5-8H2,(H,16,17,19)
InChIKeyGWPKKIOFPPGDMJ-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.48
Rot. Bonds4

About N-(6-bromo-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylpropanamide

N-(6-bromo-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylpropanamide (PubChem CID 170553043) has the molecular formula C14H16BrN3OS and a molecular weight of 354.27 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylpropanamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylpropanamide
PubChem CID170553043
Molecular FormulaC14H16BrN3OS
Molecular Weight354.27 g/mol
Exact Mass353.02
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylpropanamide
SMILESO=C(CCN1CCCC1)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C14H16BrN3OS/c15-10-3-4-11-12(9-10)20-14(16-11)17-13(19)5-8-18-6-1-2-7-18/h3-4,9H,1-2,5-8H2,(H,16,17,19)
InChIKeyGWPKKIOFPPGDMJ-UHFFFAOYSA-N
XLogP3.48
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-3-cyclohexylpropanamide
CID 5176965
N-(6-bromo-1,3-benzothiazol-2-yl)-2-chloroacetamide
CID 2384252
N-(6-bromo-1,3-benzothiazol-2-yl)hexanamide
CID 5058354
N-(6-chloro-1,3-benzothiazol-2-yl)-3-morpholin-4-ylpropanamide
CID 110688525
N-(6-bromo-1,3-benzothiazol-2-yl)undecanamide
CID 3680692
4-pyrrolidin-1-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 122656794
N-(6-bromo-1,3-benzothiazol-2-yl)-3-phenylsulfanylpropanamide
CID 3315961
N-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 41151948
N-(6-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbutanamide
CID 59725477
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 19559947
4-(benzenesulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide
CID 16823694
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 18126296

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylpropanamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylpropanamide (CID 170553043) is N-(6-bromo-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylpropanamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylpropanamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylpropanamide is O=C(CCN1CCCC1)Nc1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylpropanamide?
The InChIKey is GWPKKIOFPPGDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3OS/c15-10-3-4-11-12(9-10)20-14(16-11)17-13(19)5-8-18-6-1-2-7-18/h3-4,9H,1-2,5-8H2,(H,16,17,19).
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylpropanamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylpropanamide has a molecular weight of 354.27 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylpropanamide is sourced from PubChem (CID 170553043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).