N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

C17H21N3O4S2 — CID 16942588

IUPACN-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESO=C(Nc1onc2c1CCCC2)C1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C17H21N3O4S2/c21-16(18-17-13-6-1-2-7-14(13)19-24-17)12-5-3-9-20(11-12)26(22,23)15-8-4-10-25-15/h4,8,10,12H,1-3,5-7,9,11H2,(H,18,21)
InChIKeyXUXUPEBBQATBJW-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.65
Rot. Bonds4

About N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (PubChem CID 16942588) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
PubChem CID16942588
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC NameN-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESO=C(Nc1onc2c1CCCC2)C1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C17H21N3O4S2/c21-16(18-17-13-6-1-2-7-14(13)19-24-17)12-5-3-9-20(11-12)26(22,23)15-8-4-10-25-15/h4,8,10,12H,1-3,5-7,9,11H2,(H,18,21)
InChIKeyXUXUPEBBQATBJW-UHFFFAOYSA-N
XLogP2.65
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide with MolForge

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Related Compounds

(3R)-N-(5,6-dihydro-4H-cyclopenta[c][1,2]oxazol-3-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 40894077
(3R)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51929683
N-(1,3-thiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 16826163
(3R)-1-thiophen-2-ylsulfonylpiperidine-3-carbonyl chloride
CID 42261450
(3S)-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802328
N-(oxolan-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 18102027
(3R)-1-thiophen-2-ylsulfonyl-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 31942735
(3S)-N-(4-carbamoylphenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 9076312
N-(2,5-dimethylphenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 16826177
N-propan-2-yl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 3239956
N-methoxy-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 51279399
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 132669499

Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (CID 16942588) is N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is O=C(Nc1onc2c1CCCC2)C1CCCN(S(=O)(=O)c2cccs2)C1.
What is the InChIKey of N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The InChIKey is XUXUPEBBQATBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c21-16(18-17-13-6-1-2-7-14(13)19-24-17)12-5-3-9-20(11-12)26(22,23)15-8-4-10-25-15/h4,8,10,12H,1-3,5-7,9,11H2,(H,18,21).
What are the key properties of N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 16942588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).