4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)pentanamide

C14H22BrN3OS — CID 64703758

IUPAC4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)pentanamide
SMILESCCCNC(C)(CC(C)Sc1ncccc1Br)C(N)=O
InChIInChI=1S/C14H22BrN3OS/c1-4-7-18-14(3,13(16)19)9-10(2)20-12-11(15)6-5-8-17-12/h5-6,8,10,18H,4,7,9H2,1-3H3,(H2,16,19)
InChIKeyNCKSICOWLLFOHT-UHFFFAOYSA-N
MW360.32 g/mol
LogP2.96
Rot. Bonds8

About 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)pentanamide

4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)pentanamide (PubChem CID 64703758) has the molecular formula C14H22BrN3OS and a molecular weight of 360.32 g/mol. Its IUPAC name is 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)pentanamide.

Molecular Properties

Compound Name4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)pentanamide
PubChem CID64703758
Molecular FormulaC14H22BrN3OS
Molecular Weight360.32 g/mol
Exact Mass359.07
IUPAC Name4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)pentanamide
SMILESCCCNC(C)(CC(C)Sc1ncccc1Br)C(N)=O
InChIInChI=1S/C14H22BrN3OS/c1-4-7-18-14(3,13(16)19)9-10(2)20-12-11(15)6-5-8-17-12/h5-6,8,10,18H,4,7,9H2,1-3H3,(H2,16,19)
InChIKeyNCKSICOWLLFOHT-UHFFFAOYSA-N
XLogP2.96
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)pentanamide?
The IUPAC name of 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)pentanamide (CID 64703758) is 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)pentanamide.
What is the SMILES notation for 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)pentanamide?
The canonical SMILES for 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)pentanamide is CCCNC(C)(CC(C)Sc1ncccc1Br)C(N)=O.
What is the InChIKey of 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)pentanamide?
The InChIKey is NCKSICOWLLFOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3OS/c1-4-7-18-14(3,13(16)19)9-10(2)20-12-11(15)6-5-8-17-12/h5-6,8,10,18H,4,7,9H2,1-3H3,(H2,16,19).
What are the key properties of 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)pentanamide?
4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)pentanamide has a molecular weight of 360.32 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)pentanamide is sourced from PubChem (CID 64703758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).