[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

C18H26F3N3O3S2 — CID 55685632

IUPAC[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCN(CC(F)(F)F)CC3)C2)s1
InChIInChI=1S/C18H26F3N3O3S2/c1-14-5-6-16(28-14)29(26,27)24-9-2-4-15(12-24)17(25)23-8-3-7-22(10-11-23)13-18(19,20)21/h5-6,15H,2-4,7-13H2,1H3
InChIKeySCFRGHREBFQHPU-UHFFFAOYSA-N
MW453.55 g/mol
LogP2.55
Rot. Bonds4

About [1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone

[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 55685632) has the molecular formula C18H26F3N3O3S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is [1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
PubChem CID55685632
Molecular FormulaC18H26F3N3O3S2
Molecular Weight453.55 g/mol
Exact Mass453.14
IUPAC Name[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCN(CC(F)(F)F)CC3)C2)s1
InChIInChI=1S/C18H26F3N3O3S2/c1-14-5-6-16(28-14)29(26,27)24-9-2-4-15(12-24)17(25)23-8-3-7-22(10-11-23)13-18(19,20)21/h5-6,15H,2-4,7-13H2,1H3
InChIKeySCFRGHREBFQHPU-UHFFFAOYSA-N
XLogP2.55
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone (CID 55685632) is [1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCN(CC(F)(F)F)CC3)C2)s1.
What is the InChIKey of [1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is SCFRGHREBFQHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O3S2/c1-14-5-6-16(28-14)29(26,27)24-9-2-4-15(12-24)17(25)23-8-3-7-22(10-11-23)13-18(19,20)21/h5-6,15H,2-4,7-13H2,1H3.
What are the key properties of [1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone?
[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 453.55 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55685632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).