(1S)-1-[5-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine

C20H28BrN7O2S2 — CID 98290901

About (1S)-1-[5-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine

(1S)-1-[5-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine (PubChem CID 98290901) has the molecular formula C20H28BrN7O2S2 and a molecular weight of 542.53 g/mol. Its IUPAC name is (1S)-1-[5-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: (1S)-1-[5-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
• PubChem CID: 98290901
• Molecular Formula: C20H28BrN7O2S2
• Molecular Weight: 542.53 g/mol
• Exact Mass: 541.09
• IUPAC Name: (1S)-1-[5-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
• SMILES: CC[C@@H](c1nnc(SCc2nnc(-c3ccc(Br)s3)o2)n1CCN1CCOCC1)N(C)C
• InChI: InChI=1S/C20H28BrN7O2S2/c1-4-14(26(2)3)18-23-25-20(28(18)8-7-27-9-11-29-12-10-27)31-13-17-22-24-19(30-17)15-5-6-16(21)32-15/h5-6,14H,4,7-13H2,1-3H3/t14-/m0/s1
• InChIKey: WHPPDXVAHSUQTM-AWEZNQCLSA-N
• XLogP: 3.79
• TPSA: 85.34 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.53
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?

The IUPAC name of (1S)-1-[5-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine (CID 98290901) is (1S)-1-[5-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine.

What is the SMILES notation for (1S)-1-[5-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?

The canonical SMILES for (1S)-1-[5-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine is CC[C@@H](c1nnc(SCc2nnc(-c3ccc(Br)s3)o2)n1CCN1CCOCC1)N(C)C.

What is the InChIKey of (1S)-1-[5-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?

The InChIKey is WHPPDXVAHSUQTM-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H28BrN7O2S2/c1-4-14(26(2)3)18-23-25-20(28(18)8-7-27-9-11-29-12-10-27)31-13-17-22-24-19(30-17)15-5-6-16(21)32-15/h5-6,14H,4,7-13H2,1-3H3/t14-/m0/s1.

What are the key properties of (1S)-1-[5-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?

(1S)-1-[5-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 542.53 g/mol, XLogP of 3.79, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[5-[[5-(5-bromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 98290901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).