azepan-1-yl-[1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone

C20H27N3OS2 — CID 18088943

IUPACazepan-1-yl-[1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cc2csc(-c3ccsc3)n2)CC1)N1CCCCCC1
InChIInChI=1S/C20H27N3OS2/c24-20(23-8-3-1-2-4-9-23)16-5-10-22(11-6-16)13-18-15-26-19(21-18)17-7-12-25-14-17/h7,12,14-16H,1-6,8-11,13H2
InChIKeyQESQEPNQSHZCQW-UHFFFAOYSA-N
MW389.59 g/mol
LogP4.49
Rot. Bonds4

About azepan-1-yl-[1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone

azepan-1-yl-[1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone (PubChem CID 18088943) has the molecular formula C20H27N3OS2 and a molecular weight of 389.59 g/mol. Its IUPAC name is azepan-1-yl-[1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone
PubChem CID18088943
Molecular FormulaC20H27N3OS2
Molecular Weight389.59 g/mol
Exact Mass389.16
IUPAC Nameazepan-1-yl-[1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cc2csc(-c3ccsc3)n2)CC1)N1CCCCCC1
InChIInChI=1S/C20H27N3OS2/c24-20(23-8-3-1-2-4-9-23)16-5-10-22(11-6-16)13-18-15-26-19(21-18)17-7-12-25-14-17/h7,12,14-16H,1-6,8-11,13H2
InChIKeyQESQEPNQSHZCQW-UHFFFAOYSA-N
XLogP4.49
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone (CID 18088943) is azepan-1-yl-[1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone is O=C(C1CCN(Cc2csc(-c3ccsc3)n2)CC1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone?
The InChIKey is QESQEPNQSHZCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS2/c24-20(23-8-3-1-2-4-9-23)16-5-10-22(11-6-16)13-18-15-26-19(21-18)17-7-12-25-14-17/h7,12,14-16H,1-6,8-11,13H2.
What are the key properties of azepan-1-yl-[1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone?
azepan-1-yl-[1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone has a molecular weight of 389.59 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 18088943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).