1-methyl-4-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]-1,4-diazepane

C16H21F3N4S — CID 59619512

IUPAC1-methyl-4-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]-1,4-diazepane
SMILESCN1CCCN(Cc2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)CC1
InChIInChI=1S/C16H21F3N4S/c1-21-6-3-7-23(9-8-21)11-12-4-5-14(24-12)13-10-15(16(17,18)19)22(2)20-13/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyXYVKSJQAFMTNJD-UHFFFAOYSA-N
MW358.43 g/mol
LogP3.30
Rot. Bonds3

About 1-methyl-4-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]-1,4-diazepane

1-methyl-4-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]-1,4-diazepane (PubChem CID 59619512) has the molecular formula C16H21F3N4S and a molecular weight of 358.43 g/mol. Its IUPAC name is 1-methyl-4-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]-1,4-diazepane
PubChem CID59619512
Molecular FormulaC16H21F3N4S
Molecular Weight358.43 g/mol
Exact Mass358.14
IUPAC Name1-methyl-4-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]-1,4-diazepane
SMILESCN1CCCN(Cc2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)CC1
InChIInChI=1S/C16H21F3N4S/c1-21-6-3-7-23(9-8-21)11-12-4-5-14(24-12)13-10-15(16(17,18)19)22(2)20-13/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyXYVKSJQAFMTNJD-UHFFFAOYSA-N
XLogP3.30
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]-1,4-diazepane?
The IUPAC name of 1-methyl-4-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]-1,4-diazepane (CID 59619512) is 1-methyl-4-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]-1,4-diazepane?
The canonical SMILES for 1-methyl-4-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]-1,4-diazepane is CN1CCCN(Cc2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)CC1.
What is the InChIKey of 1-methyl-4-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]-1,4-diazepane?
The InChIKey is XYVKSJQAFMTNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4S/c1-21-6-3-7-23(9-8-21)11-12-4-5-14(24-12)13-10-15(16(17,18)19)22(2)20-13/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of 1-methyl-4-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]-1,4-diazepane?
1-methyl-4-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]-1,4-diazepane has a molecular weight of 358.43 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methyl]-1,4-diazepane is sourced from PubChem (CID 59619512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).