[4-(aminomethyl)phenyl]-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone

C24H31N5O2S2 — CID 137358174

About [4-(aminomethyl)phenyl]-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone

[4-(aminomethyl)phenyl]-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 137358174) has the molecular formula C24H31N5O2S2 and a molecular weight of 485.68 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl]-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-(aminomethyl)phenyl]-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
• PubChem CID: 137358174
• Molecular Formula: C24H31N5O2S2
• Molecular Weight: 485.68 g/mol
• Exact Mass: 485.19
• IUPAC Name: [4-(aminomethyl)phenyl]-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone
• SMILES: CC(C)(C)c1cnc(CSc2cnc(NC3CCCN(C(=O)c4ccc(CN)cc4)C3)s2)o1
• InChI: InChI=1S/C24H31N5O2S2/c1-24(2,3)19-12-26-20(31-19)15-32-21-13-27-23(33-21)28-18-5-4-10-29(14-18)22(30)17-8-6-16(11-25)7-9-17/h6-9,12-13,18H,4-5,10-11,14-15,25H2,1-3H3,(H,27,28)
• InChIKey: ADYHAZBNRNCGCQ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 97.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.68
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl]-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone?

The IUPAC name of [4-(aminomethyl)phenyl]-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone (CID 137358174) is [4-(aminomethyl)phenyl]-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone.

What is the SMILES notation for [4-(aminomethyl)phenyl]-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone?

The canonical SMILES for [4-(aminomethyl)phenyl]-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone is CC(C)(C)c1cnc(CSc2cnc(NC3CCCN(C(=O)c4ccc(CN)cc4)C3)s2)o1.

What is the InChIKey of [4-(aminomethyl)phenyl]-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone?

The InChIKey is ADYHAZBNRNCGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2S2/c1-24(2,3)19-12-26-20(31-19)15-32-21-13-27-23(33-21)28-18-5-4-10-29(14-18)22(30)17-8-6-16(11-25)7-9-17/h6-9,12-13,18H,4-5,10-11,14-15,25H2,1-3H3,(H,27,28).

What are the key properties of [4-(aminomethyl)phenyl]-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone?

[4-(aminomethyl)phenyl]-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 485.68 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(aminomethyl)phenyl]-[3-[[5-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-thiazol-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 137358174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).