3-[(3-bromo-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxamide

C12H16BrN3OS — CID 79656899

IUPAC3-[(3-bromo-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxamide
SMILESCNC1(C(N)=O)CCC(Sc2ncccc2Br)C1
InChIInChI=1S/C12H16BrN3OS/c1-15-12(11(14)17)5-4-8(7-12)18-10-9(13)3-2-6-16-10/h2-3,6,8,15H,4-5,7H2,1H3,(H2,14,17)
InChIKeyZRSXJTAFYLBDFZ-UHFFFAOYSA-N
MW330.25 g/mol
LogP1.93
Rot. Bonds4

About 3-[(3-bromo-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxamide

3-[(3-bromo-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxamide (PubChem CID 79656899) has the molecular formula C12H16BrN3OS and a molecular weight of 330.25 g/mol. Its IUPAC name is 3-[(3-bromo-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxamide.

Molecular Properties

Compound Name3-[(3-bromo-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxamide
PubChem CID79656899
Molecular FormulaC12H16BrN3OS
Molecular Weight330.25 g/mol
Exact Mass329.02
IUPAC Name3-[(3-bromo-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxamide
SMILESCNC1(C(N)=O)CCC(Sc2ncccc2Br)C1
InChIInChI=1S/C12H16BrN3OS/c1-15-12(11(14)17)5-4-8(7-12)18-10-9(13)3-2-6-16-10/h2-3,6,8,15H,4-5,7H2,1H3,(H2,14,17)
InChIKeyZRSXJTAFYLBDFZ-UHFFFAOYSA-N
XLogP1.93
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(methylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxamide
CID 79654317
methyl 1-(methylamino)-3-pyrimidin-2-ylsulfanylcyclopentane-1-carboxylate
CID 79654095
methyl 1-(methylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxylate
CID 79654086
1-(methylamino)-3-pyrazin-2-ylsulfanylcyclohexane-1-carboxamide
CID 79635887
3-(2-bromophenyl)sulfanyl-1-(ethylamino)cyclopentane-1-carboxamide
CID 79654294
1-(methylamino)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclopentane-1-carboxamide
CID 79654481
4-[(3-bromo-2-pyridinyl)sulfanyl]piperidine-1-carboxylic acid
CID 90319849
3-[(5-chloro-2-pyridinyl)sulfanyl]-1-(methylamino)cyclohexane-1-carboxamide
CID 79635166
methyl 1-amino-3-[(3-chloro-2-pyridinyl)sulfanyl]cyclopentane-1-carboxylate
CID 79655839
trans-(1R,2R)-2-[(3-bromo-2-pyridinyl)sulfanyl]cyclohexan-1-ol
CID 102732838
ethyl 1-(ethylamino)-3-pyridin-2-ylsulfanylcyclopentane-1-carboxylate
CID 79654009
2-[(3-bromo-2-pyridinyl)sulfanyl]cyclobutane-1-carboxylic acid
CID 80996905

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxamide?
The IUPAC name of 3-[(3-bromo-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxamide (CID 79656899) is 3-[(3-bromo-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxamide.
What is the SMILES notation for 3-[(3-bromo-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxamide?
The canonical SMILES for 3-[(3-bromo-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxamide is CNC1(C(N)=O)CCC(Sc2ncccc2Br)C1.
What is the InChIKey of 3-[(3-bromo-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxamide?
The InChIKey is ZRSXJTAFYLBDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3OS/c1-15-12(11(14)17)5-4-8(7-12)18-10-9(13)3-2-6-16-10/h2-3,6,8,15H,4-5,7H2,1H3,(H2,14,17).
What are the key properties of 3-[(3-bromo-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxamide?
3-[(3-bromo-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxamide has a molecular weight of 330.25 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2-pyridinyl)sulfanyl]-1-(methylamino)cyclopentane-1-carboxamide is sourced from PubChem (CID 79656899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).