N-(4-piperidin-1-ylsulfonylphenyl)-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide

C21H21N3O4S2 — CID 20943644

IUPACN-(4-piperidin-1-ylsulfonylphenyl)-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1noc2c1CCc1sccc1-2
InChIInChI=1S/C21H21N3O4S2/c25-21(19-17-8-9-18-16(10-13-29-18)20(17)28-23-19)22-14-4-6-15(7-5-14)30(26,27)24-11-2-1-3-12-24/h4-7,10,13H,1-3,8-9,11-12H2,(H,22,25)
InChIKeyDFFCLQUSMDYQSS-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.93
Rot. Bonds4

About N-(4-piperidin-1-ylsulfonylphenyl)-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide

N-(4-piperidin-1-ylsulfonylphenyl)-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide (PubChem CID 20943644) has the molecular formula C21H21N3O4S2 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-(4-piperidin-1-ylsulfonylphenyl)-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-piperidin-1-ylsulfonylphenyl)-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide
PubChem CID20943644
Molecular FormulaC21H21N3O4S2
Molecular Weight443.55 g/mol
Exact Mass443.10
IUPAC NameN-(4-piperidin-1-ylsulfonylphenyl)-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1noc2c1CCc1sccc1-2
InChIInChI=1S/C21H21N3O4S2/c25-21(19-17-8-9-18-16(10-13-29-18)20(17)28-23-19)22-14-4-6-15(7-5-14)30(26,27)24-11-2-1-3-12-24/h4-7,10,13H,1-3,8-9,11-12H2,(H,22,25)
InChIKeyDFFCLQUSMDYQSS-UHFFFAOYSA-N
XLogP3.93
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-N-(4-piperidin-1-ylsulfonylphenyl)-1,2-oxazole-3-carboxamide
CID 6469593
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
3-(4-methylphenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 18275492
3-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 55464525
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide
CID 3537523
N-(4-piperidin-1-ylsulfonylphenyl)-2-pyrimidin-2-yl-1,3-thiazole-4-carboxamide
CID 55811032
N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4,5,6-tetrachloropyridine-2-carboxamide
CID 16551770
N-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 17440704
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2704882
3,5-difluoro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 9415065
N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 27825760

Frequently Asked Questions

What is the IUPAC name of N-(4-piperidin-1-ylsulfonylphenyl)-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide?
The IUPAC name of N-(4-piperidin-1-ylsulfonylphenyl)-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide (CID 20943644) is N-(4-piperidin-1-ylsulfonylphenyl)-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide.
What is the SMILES notation for N-(4-piperidin-1-ylsulfonylphenyl)-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide?
The canonical SMILES for N-(4-piperidin-1-ylsulfonylphenyl)-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1noc2c1CCc1sccc1-2.
What is the InChIKey of N-(4-piperidin-1-ylsulfonylphenyl)-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide?
The InChIKey is DFFCLQUSMDYQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S2/c25-21(19-17-8-9-18-16(10-13-29-18)20(17)28-23-19)22-14-4-6-15(7-5-14)30(26,27)24-11-2-1-3-12-24/h4-7,10,13H,1-3,8-9,11-12H2,(H,22,25).
What are the key properties of N-(4-piperidin-1-ylsulfonylphenyl)-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide?
N-(4-piperidin-1-ylsulfonylphenyl)-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-piperidin-1-ylsulfonylphenyl)-4,5-dihydrothieno[2,3-g][1,2]benzoxazole-3-carboxamide is sourced from PubChem (CID 20943644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).