5-chloro-N-[[3-(1-ethylpiperidin-4-yl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide

C16H22ClN3O2S — CID 90953684

IUPAC5-chloro-N-[[3-(1-ethylpiperidin-4-yl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
SMILESCCN1CCC(C2=CC(CNC(=O)c3ccc(Cl)s3)ON2)CC1
InChIInChI=1S/C16H22ClN3O2S/c1-2-20-7-5-11(6-8-20)13-9-12(22-19-13)10-18-16(21)14-3-4-15(17)23-14/h3-4,9,11-12,19H,2,5-8,10H2,1H3,(H,18,21)
InChIKeyLBXVSYWBRUAQKF-UHFFFAOYSA-N
MW355.89 g/mol
LogP2.65
Rot. Bonds5

About 5-chloro-N-[[3-(1-ethylpiperidin-4-yl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide

5-chloro-N-[[3-(1-ethylpiperidin-4-yl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide (PubChem CID 90953684) has the molecular formula C16H22ClN3O2S and a molecular weight of 355.89 g/mol. Its IUPAC name is 5-chloro-N-[[3-(1-ethylpiperidin-4-yl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[3-(1-ethylpiperidin-4-yl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
PubChem CID90953684
Molecular FormulaC16H22ClN3O2S
Molecular Weight355.89 g/mol
Exact Mass355.11
IUPAC Name5-chloro-N-[[3-(1-ethylpiperidin-4-yl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide
SMILESCCN1CCC(C2=CC(CNC(=O)c3ccc(Cl)s3)ON2)CC1
InChIInChI=1S/C16H22ClN3O2S/c1-2-20-7-5-11(6-8-20)13-9-12(22-19-13)10-18-16(21)14-3-4-15(17)23-14/h3-4,9,11-12,19H,2,5-8,10H2,1H3,(H,18,21)
InChIKeyLBXVSYWBRUAQKF-UHFFFAOYSA-N
XLogP2.65
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[3-(1-ethylpiperidin-4-yl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[[3-(1-ethylpiperidin-4-yl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide (CID 90953684) is 5-chloro-N-[[3-(1-ethylpiperidin-4-yl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[[3-(1-ethylpiperidin-4-yl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[[3-(1-ethylpiperidin-4-yl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is CCN1CCC(C2=CC(CNC(=O)c3ccc(Cl)s3)ON2)CC1.
What is the InChIKey of 5-chloro-N-[[3-(1-ethylpiperidin-4-yl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
The InChIKey is LBXVSYWBRUAQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2S/c1-2-20-7-5-11(6-8-20)13-9-12(22-19-13)10-18-16(21)14-3-4-15(17)23-14/h3-4,9,11-12,19H,2,5-8,10H2,1H3,(H,18,21).
What are the key properties of 5-chloro-N-[[3-(1-ethylpiperidin-4-yl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide?
5-chloro-N-[[3-(1-ethylpiperidin-4-yl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide has a molecular weight of 355.89 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[3-(1-ethylpiperidin-4-yl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 90953684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).