2-methyl-4-[5-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole

C21H25N3O2S3 — CID 2810354

IUPAC2-methyl-4-[5-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole
SMILESCc1nc(-c2ccc(S(=O)(=O)N3CCCN(CCc4ccccc4)CC3)s2)cs1
InChIInChI=1S/C21H25N3O2S3/c1-17-22-19(16-27-17)20-8-9-21(28-20)29(25,26)24-12-5-11-23(14-15-24)13-10-18-6-3-2-4-7-18/h2-4,6-9,16H,5,10-15H2,1H3
InChIKeyBQIMYKATOPPPKE-UHFFFAOYSA-N
MW447.65 g/mol
LogP4.12
Rot. Bonds6

About 2-methyl-4-[5-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole

2-methyl-4-[5-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole (PubChem CID 2810354) has the molecular formula C21H25N3O2S3 and a molecular weight of 447.65 g/mol. Its IUPAC name is 2-methyl-4-[5-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[5-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole
PubChem CID2810354
Molecular FormulaC21H25N3O2S3
Molecular Weight447.65 g/mol
Exact Mass447.11
IUPAC Name2-methyl-4-[5-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole
SMILESCc1nc(-c2ccc(S(=O)(=O)N3CCCN(CCc4ccccc4)CC3)s2)cs1
InChIInChI=1S/C21H25N3O2S3/c1-17-22-19(16-27-17)20-8-9-21(28-20)29(25,26)24-12-5-11-23(14-15-24)13-10-18-6-3-2-4-7-18/h2-4,6-9,16H,5,10-15H2,1H3
InChIKeyBQIMYKATOPPPKE-UHFFFAOYSA-N
XLogP4.12
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.65
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[5-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[5-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole (CID 2810354) is 2-methyl-4-[5-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[5-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[5-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole is Cc1nc(-c2ccc(S(=O)(=O)N3CCCN(CCc4ccccc4)CC3)s2)cs1.
What is the InChIKey of 2-methyl-4-[5-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole?
The InChIKey is BQIMYKATOPPPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S3/c1-17-22-19(16-27-17)20-8-9-21(28-20)29(25,26)24-12-5-11-23(14-15-24)13-10-18-6-3-2-4-7-18/h2-4,6-9,16H,5,10-15H2,1H3.
What are the key properties of 2-methyl-4-[5-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole?
2-methyl-4-[5-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole has a molecular weight of 447.65 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[5-[[4-(2-phenylethyl)-1,4-diazepan-1-yl]sulfonyl]thiophen-2-yl]-1,3-thiazole is sourced from PubChem (CID 2810354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).