1-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-propan-2-yl-1,4-diazepane

C16H28N2S — CID 64950824

IUPAC1-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-propan-2-yl-1,4-diazepane
SMILESCc1ccc(CC(C)N2CCCNC(C(C)C)C2)s1
InChIInChI=1S/C16H28N2S/c1-12(2)16-11-18(9-5-8-17-16)13(3)10-15-7-6-14(4)19-15/h6-7,12-13,16-17H,5,8-11H2,1-4H3
InChIKeyZLLIEBDYBJYFNF-UHFFFAOYSA-N
MW280.48 g/mol
LogP3.31
Rot. Bonds4

About 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-propan-2-yl-1,4-diazepane

1-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-propan-2-yl-1,4-diazepane (PubChem CID 64950824) has the molecular formula C16H28N2S and a molecular weight of 280.48 g/mol. Its IUPAC name is 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-propan-2-yl-1,4-diazepane
PubChem CID64950824
Molecular FormulaC16H28N2S
Molecular Weight280.48 g/mol
Exact Mass280.20
IUPAC Name1-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-propan-2-yl-1,4-diazepane
SMILESCc1ccc(CC(C)N2CCCNC(C(C)C)C2)s1
InChIInChI=1S/C16H28N2S/c1-12(2)16-11-18(9-5-8-17-16)13(3)10-15-7-6-14(4)19-15/h6-7,12-13,16-17H,5,8-11H2,1-4H3
InChIKeyZLLIEBDYBJYFNF-UHFFFAOYSA-N
XLogP3.31
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-propan-2-yl-1,4-diazepane?
The IUPAC name of 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-propan-2-yl-1,4-diazepane (CID 64950824) is 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-propan-2-yl-1,4-diazepane?
The canonical SMILES for 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-propan-2-yl-1,4-diazepane is Cc1ccc(CC(C)N2CCCNC(C(C)C)C2)s1.
What is the InChIKey of 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-propan-2-yl-1,4-diazepane?
The InChIKey is ZLLIEBDYBJYFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2S/c1-12(2)16-11-18(9-5-8-17-16)13(3)10-15-7-6-14(4)19-15/h6-7,12-13,16-17H,5,8-11H2,1-4H3.
What are the key properties of 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-propan-2-yl-1,4-diazepane?
1-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-propan-2-yl-1,4-diazepane has a molecular weight of 280.48 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-methylthiophen-2-yl)propan-2-yl]-3-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 64950824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).