cycloheptyl-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methanone

C19H26N4OS — CID 46985212

IUPACcycloheptyl-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methanone
SMILESO=C(C1CCCCCC1)N1CCC(n2cc(-c3ccsc3)nn2)CC1
InChIInChI=1S/C19H26N4OS/c24-19(15-5-3-1-2-4-6-15)22-10-7-17(8-11-22)23-13-18(20-21-23)16-9-12-25-14-16/h9,12-15,17H,1-8,10-11H2
InChIKeyXNELWVRMGADBNB-UHFFFAOYSA-N
MW358.51 g/mol
LogP4.14
Rot. Bonds3

About cycloheptyl-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methanone

cycloheptyl-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methanone (PubChem CID 46985212) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is cycloheptyl-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Namecycloheptyl-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methanone
PubChem CID46985212
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Namecycloheptyl-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methanone
SMILESO=C(C1CCCCCC1)N1CCC(n2cc(-c3ccsc3)nn2)CC1
InChIInChI=1S/C19H26N4OS/c24-19(15-5-3-1-2-4-6-15)22-10-7-17(8-11-22)23-13-18(20-21-23)16-9-12-25-14-16/h9,12-15,17H,1-8,10-11H2
InChIKeyXNELWVRMGADBNB-UHFFFAOYSA-N
XLogP4.14
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cycloheptyl-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of cycloheptyl-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methanone (CID 46985212) is cycloheptyl-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for cycloheptyl-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for cycloheptyl-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methanone is O=C(C1CCCCCC1)N1CCC(n2cc(-c3ccsc3)nn2)CC1.
What is the InChIKey of cycloheptyl-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is XNELWVRMGADBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS/c24-19(15-5-3-1-2-4-6-15)22-10-7-17(8-11-22)23-13-18(20-21-23)16-9-12-25-14-16/h9,12-15,17H,1-8,10-11H2.
What are the key properties of cycloheptyl-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methanone?
cycloheptyl-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 358.51 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl-[4-(4-thiophen-3-yltriazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 46985212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).