1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide

C19H21N3O5S2 — CID 5307170

IUPAC1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)NCc4cccs4)C3)ccc21
InChIInChI=1S/C19H21N3O5S2/c1-21-16-7-6-15(10-17(16)27-19(21)24)29(25,26)22-8-2-4-13(12-22)18(23)20-11-14-5-3-9-28-14/h3,5-7,9-10,13H,2,4,8,11-12H2,1H3,(H,20,23)
InChIKeyAFFBOOQKRVZPRX-UHFFFAOYSA-N
MW435.53 g/mol
LogP1.91
Rot. Bonds5

About 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide

1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 5307170) has the molecular formula C19H21N3O5S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
PubChem CID5307170
Molecular FormulaC19H21N3O5S2
Molecular Weight435.53 g/mol
Exact Mass435.09
IUPAC Name1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
SMILESCn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)NCc4cccs4)C3)ccc21
InChIInChI=1S/C19H21N3O5S2/c1-21-16-7-6-15(10-17(16)27-19(21)24)29(25,26)22-8-2-4-13(12-22)18(23)20-11-14-5-3-9-28-14/h3,5-7,9-10,13H,2,4,8,11-12H2,1H3,(H,20,23)
InChIKeyAFFBOOQKRVZPRX-UHFFFAOYSA-N
XLogP1.91
TPSA101.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide (CID 5307170) is 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide is Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC(C(=O)NCc4cccs4)C3)ccc21.
What is the InChIKey of 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
The InChIKey is AFFBOOQKRVZPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S2/c1-21-16-7-6-15(10-17(16)27-19(21)24)29(25,26)22-8-2-4-13(12-22)18(23)20-11-14-5-3-9-28-14/h3,5-7,9-10,13H,2,4,8,11-12H2,1H3,(H,20,23).
What are the key properties of 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide?
1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 435.53 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfonyl]-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 5307170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).