2-[5-[2-[(3-morpholin-4-ylphenyl)methylamino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

C21H22N6O4S — CID 175768499

IUPAC2-[5-[2-[(3-morpholin-4-ylphenyl)methylamino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESO=C(CSc1nnnn1-c1ccccc1C(=O)O)NCc1cccc(N2CCOCC2)c1
InChIInChI=1S/C21H22N6O4S/c28-19(22-13-15-4-3-5-16(12-15)26-8-10-31-11-9-26)14-32-21-23-24-25-27(21)18-7-2-1-6-17(18)20(29)30/h1-7,12H,8-11,13-14H2,(H,22,28)(H,29,30)
InChIKeyPXQUVBUZOLPKNY-UHFFFAOYSA-N
MW454.51 g/mol
LogP1.61
Rot. Bonds8

About 2-[5-[2-[(3-morpholin-4-ylphenyl)methylamino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

2-[5-[2-[(3-morpholin-4-ylphenyl)methylamino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (PubChem CID 175768499) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is 2-[5-[2-[(3-morpholin-4-ylphenyl)methylamino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[2-[(3-morpholin-4-ylphenyl)methylamino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
PubChem CID175768499
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC Name2-[5-[2-[(3-morpholin-4-ylphenyl)methylamino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESO=C(CSc1nnnn1-c1ccccc1C(=O)O)NCc1cccc(N2CCOCC2)c1
InChIInChI=1S/C21H22N6O4S/c28-19(22-13-15-4-3-5-16(12-15)26-8-10-31-11-9-26)14-32-21-23-24-25-27(21)18-7-2-1-6-17(18)20(29)30/h1-7,12H,8-11,13-14H2,(H,22,28)(H,29,30)
InChIKeyPXQUVBUZOLPKNY-UHFFFAOYSA-N
XLogP1.61
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 585471
N-benzyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2420493
N-benzyl-2-(1-naphthalen-2-yltetrazol-5-yl)sulfanylacetamide
CID 16649457
3-[[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid
CID 1291544
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7647392
N-[(3-chlorophenyl)methyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8798952
2-[[[2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid
CID 1308859
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetamide
CID 1175531
N-[(E)-(5-morpholin-4-yl-2-nitrophenyl)methylideneamino]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 19577645
2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 8799351
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 42067738
2-(1-naphthalen-1-yltetrazol-5-yl)sulfanyl-N-phenylacetamide
CID 2265468

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[(3-morpholin-4-ylphenyl)methylamino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[2-[(3-morpholin-4-ylphenyl)methylamino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (CID 175768499) is 2-[5-[2-[(3-morpholin-4-ylphenyl)methylamino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-[2-[(3-morpholin-4-ylphenyl)methylamino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[2-[(3-morpholin-4-ylphenyl)methylamino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is O=C(CSc1nnnn1-c1ccccc1C(=O)O)NCc1cccc(N2CCOCC2)c1.
What is the InChIKey of 2-[5-[2-[(3-morpholin-4-ylphenyl)methylamino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The InChIKey is PXQUVBUZOLPKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S/c28-19(22-13-15-4-3-5-16(12-15)26-8-10-31-11-9-26)14-32-21-23-24-25-27(21)18-7-2-1-6-17(18)20(29)30/h1-7,12H,8-11,13-14H2,(H,22,28)(H,29,30).
What are the key properties of 2-[5-[2-[(3-morpholin-4-ylphenyl)methylamino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
2-[5-[2-[(3-morpholin-4-ylphenyl)methylamino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid has a molecular weight of 454.51 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[(3-morpholin-4-ylphenyl)methylamino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is sourced from PubChem (CID 175768499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).