(5-chlorothiophen-2-yl)-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

C15H19ClN4O2S — CID 53192137

IUPAC(5-chlorothiophen-2-yl)-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCOCCc1nc(C2CCCN(C(=O)c3ccc(Cl)s3)C2)n[nH]1
InChIInChI=1S/C15H19ClN4O2S/c1-22-8-6-13-17-14(19-18-13)10-3-2-7-20(9-10)15(21)11-4-5-12(16)23-11/h4-5,10H,2-3,6-9H2,1H3,(H,17,18,19)
InChIKeySRRJNPXKYHLUQU-UHFFFAOYSA-N
MW354.86 g/mol
LogP2.73
Rot. Bonds5

About (5-chlorothiophen-2-yl)-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

(5-chlorothiophen-2-yl)-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (PubChem CID 53192137) has the molecular formula C15H19ClN4O2S and a molecular weight of 354.86 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
PubChem CID53192137
Molecular FormulaC15H19ClN4O2S
Molecular Weight354.86 g/mol
Exact Mass354.09
IUPAC Name(5-chlorothiophen-2-yl)-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCOCCc1nc(C2CCCN(C(=O)c3ccc(Cl)s3)C2)n[nH]1
InChIInChI=1S/C15H19ClN4O2S/c1-22-8-6-13-17-14(19-18-13)10-3-2-7-20(9-10)15(21)11-4-5-12(16)23-11/h4-5,10H,2-3,6-9H2,1H3,(H,17,18,19)
InChIKeySRRJNPXKYHLUQU-UHFFFAOYSA-N
XLogP2.73
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of (5-chlorothiophen-2-yl)-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (CID 53192137) is (5-chlorothiophen-2-yl)-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-chlorothiophen-2-yl)-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for (5-chlorothiophen-2-yl)-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is COCCc1nc(C2CCCN(C(=O)c3ccc(Cl)s3)C2)n[nH]1.
What is the InChIKey of (5-chlorothiophen-2-yl)-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is SRRJNPXKYHLUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O2S/c1-22-8-6-13-17-14(19-18-13)10-3-2-7-20(9-10)15(21)11-4-5-12(16)23-11/h4-5,10H,2-3,6-9H2,1H3,(H,17,18,19).
What are the key properties of (5-chlorothiophen-2-yl)-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
(5-chlorothiophen-2-yl)-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 354.86 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)-[3-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 53192137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).