5-bromo-N-(4-methylphenyl)sulfanyl-2-(4-morpholin-4-ylpiperidin-1-yl)pyridin-3-amine

C21H27BrN4OS — CID 174142633

IUPAC5-bromo-N-(4-methylphenyl)sulfanyl-2-(4-morpholin-4-ylpiperidin-1-yl)pyridin-3-amine
SMILESCc1ccc(SNc2cc(Br)cnc2N2CCC(N3CCOCC3)CC2)cc1
InChIInChI=1S/C21H27BrN4OS/c1-16-2-4-19(5-3-16)28-24-20-14-17(22)15-23-21(20)26-8-6-18(7-9-26)25-10-12-27-13-11-25/h2-5,14-15,18,24H,6-13H2,1H3
InChIKeyFFMAQSGCMVPGPR-UHFFFAOYSA-N
MW463.45 g/mol
LogP4.57
Rot. Bonds5

About 5-bromo-N-(4-methylphenyl)sulfanyl-2-(4-morpholin-4-ylpiperidin-1-yl)pyridin-3-amine

5-bromo-N-(4-methylphenyl)sulfanyl-2-(4-morpholin-4-ylpiperidin-1-yl)pyridin-3-amine (PubChem CID 174142633) has the molecular formula C21H27BrN4OS and a molecular weight of 463.45 g/mol. Its IUPAC name is 5-bromo-N-(4-methylphenyl)sulfanyl-2-(4-morpholin-4-ylpiperidin-1-yl)pyridin-3-amine.

Molecular Properties

Compound Name5-bromo-N-(4-methylphenyl)sulfanyl-2-(4-morpholin-4-ylpiperidin-1-yl)pyridin-3-amine
PubChem CID174142633
Molecular FormulaC21H27BrN4OS
Molecular Weight463.45 g/mol
Exact Mass462.11
IUPAC Name5-bromo-N-(4-methylphenyl)sulfanyl-2-(4-morpholin-4-ylpiperidin-1-yl)pyridin-3-amine
SMILESCc1ccc(SNc2cc(Br)cnc2N2CCC(N3CCOCC3)CC2)cc1
InChIInChI=1S/C21H27BrN4OS/c1-16-2-4-19(5-3-16)28-24-20-14-17(22)15-23-21(20)26-8-6-18(7-9-26)25-10-12-27-13-11-25/h2-5,14-15,18,24H,6-13H2,1H3
InChIKeyFFMAQSGCMVPGPR-UHFFFAOYSA-N
XLogP4.57
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-methylphenyl)sulfanyl-2-(4-morpholin-4-ylpiperidin-1-yl)pyridin-3-amine?
The IUPAC name of 5-bromo-N-(4-methylphenyl)sulfanyl-2-(4-morpholin-4-ylpiperidin-1-yl)pyridin-3-amine (CID 174142633) is 5-bromo-N-(4-methylphenyl)sulfanyl-2-(4-morpholin-4-ylpiperidin-1-yl)pyridin-3-amine.
What is the SMILES notation for 5-bromo-N-(4-methylphenyl)sulfanyl-2-(4-morpholin-4-ylpiperidin-1-yl)pyridin-3-amine?
The canonical SMILES for 5-bromo-N-(4-methylphenyl)sulfanyl-2-(4-morpholin-4-ylpiperidin-1-yl)pyridin-3-amine is Cc1ccc(SNc2cc(Br)cnc2N2CCC(N3CCOCC3)CC2)cc1.
What is the InChIKey of 5-bromo-N-(4-methylphenyl)sulfanyl-2-(4-morpholin-4-ylpiperidin-1-yl)pyridin-3-amine?
The InChIKey is FFMAQSGCMVPGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4OS/c1-16-2-4-19(5-3-16)28-24-20-14-17(22)15-23-21(20)26-8-6-18(7-9-26)25-10-12-27-13-11-25/h2-5,14-15,18,24H,6-13H2,1H3.
What are the key properties of 5-bromo-N-(4-methylphenyl)sulfanyl-2-(4-morpholin-4-ylpiperidin-1-yl)pyridin-3-amine?
5-bromo-N-(4-methylphenyl)sulfanyl-2-(4-morpholin-4-ylpiperidin-1-yl)pyridin-3-amine has a molecular weight of 463.45 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-methylphenyl)sulfanyl-2-(4-morpholin-4-ylpiperidin-1-yl)pyridin-3-amine is sourced from PubChem (CID 174142633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).