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

C17H28N2S — CID 64950625

IUPAC3-cyclopropyl-3-methyl-1-[1-(5-methylthiophen-2-yl)propan-2-yl]-1,4-diazepane
SMILESCc1ccc(CC(C)N2CCCNC(C)(C3CC3)C2)s1
InChIInChI=1S/C17H28N2S/c1-13(11-16-8-5-14(2)20-16)19-10-4-9-18-17(3,12-19)15-6-7-15/h5,8,13,15,18H,4,6-7,9-12H2,1-3H3
InChIKeyLDODMNNSKTWIQC-UHFFFAOYSA-N
MW292.49 g/mol
LogP3.45
Rot. Bonds4

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

3-cyclopropyl-3-methyl-1-[1-(5-methylthiophen-2-yl)propan-2-yl]-1,4-diazepane (PubChem CID 64950625) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is 3-cyclopropyl-3-methyl-1-[1-(5-methylthiophen-2-yl)propan-2-yl]-1,4-diazepane.

Molecular Properties

Compound Name3-cyclopropyl-3-methyl-1-[1-(5-methylthiophen-2-yl)propan-2-yl]-1,4-diazepane
PubChem CID64950625
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC Name3-cyclopropyl-3-methyl-1-[1-(5-methylthiophen-2-yl)propan-2-yl]-1,4-diazepane
SMILESCc1ccc(CC(C)N2CCCNC(C)(C3CC3)C2)s1
InChIInChI=1S/C17H28N2S/c1-13(11-16-8-5-14(2)20-16)19-10-4-9-18-17(3,12-19)15-6-7-15/h5,8,13,15,18H,4,6-7,9-12H2,1-3H3
InChIKeyLDODMNNSKTWIQC-UHFFFAOYSA-N
XLogP3.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-methyl-1-[1-(5-methylthiophen-2-yl)propan-2-yl]-1,4-diazepane?
The IUPAC name of 3-cyclopropyl-3-methyl-1-[1-(5-methylthiophen-2-yl)propan-2-yl]-1,4-diazepane (CID 64950625) is 3-cyclopropyl-3-methyl-1-[1-(5-methylthiophen-2-yl)propan-2-yl]-1,4-diazepane.
What is the SMILES notation for 3-cyclopropyl-3-methyl-1-[1-(5-methylthiophen-2-yl)propan-2-yl]-1,4-diazepane?
The canonical SMILES for 3-cyclopropyl-3-methyl-1-[1-(5-methylthiophen-2-yl)propan-2-yl]-1,4-diazepane is Cc1ccc(CC(C)N2CCCNC(C)(C3CC3)C2)s1.
What is the InChIKey of 3-cyclopropyl-3-methyl-1-[1-(5-methylthiophen-2-yl)propan-2-yl]-1,4-diazepane?
The InChIKey is LDODMNNSKTWIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-13(11-16-8-5-14(2)20-16)19-10-4-9-18-17(3,12-19)15-6-7-15/h5,8,13,15,18H,4,6-7,9-12H2,1-3H3.
What are the key properties of 3-cyclopropyl-3-methyl-1-[1-(5-methylthiophen-2-yl)propan-2-yl]-1,4-diazepane?
3-cyclopropyl-3-methyl-1-[1-(5-methylthiophen-2-yl)propan-2-yl]-1,4-diazepane has a molecular weight of 292.49 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-methyl-1-[1-(5-methylthiophen-2-yl)propan-2-yl]-1,4-diazepane is sourced from PubChem (CID 64950625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).