4-[(S)-(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]morpholin-4-ium

C17H20N5OS+ — CID 7140876

IUPAC4-[(S)-(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]morpholin-4-ium
SMILESc1ccc(Cn2nnnc2[C@@H](c2cccs2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C17H19N5OS/c1-2-5-14(6-3-1)13-22-17(18-19-20-22)16(15-7-4-12-24-15)21-8-10-23-11-9-21/h1-7,12,16H,8-11,13H2/p+1/t16-/m1/s1
InChIKeyUBRGQNRYOZSQFP-MRXNPFEDSA-O
MW342.45 g/mol
LogP0.79
Rot. Bonds5

About 4-[(S)-(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]morpholin-4-ium

4-[(S)-(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]morpholin-4-ium (PubChem CID 7140876) has the molecular formula C17H20N5OS+ and a molecular weight of 342.45 g/mol. Its IUPAC name is 4-[(S)-(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[(S)-(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]morpholin-4-ium
PubChem CID7140876
Molecular FormulaC17H20N5OS+
Molecular Weight342.45 g/mol
Exact Mass342.14
IUPAC Name4-[(S)-(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]morpholin-4-ium
SMILESc1ccc(Cn2nnnc2[C@@H](c2cccs2)[NH+]2CCOCC2)cc1
InChIInChI=1S/C17H19N5OS/c1-2-5-14(6-3-1)13-22-17(18-19-20-22)16(15-7-4-12-24-15)21-8-10-23-11-9-21/h1-7,12,16H,8-11,13H2/p+1/t16-/m1/s1
InChIKeyUBRGQNRYOZSQFP-MRXNPFEDSA-O
XLogP0.79
TPSA57.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(R)-(1-benzyltetrazol-5-yl)-pyridin-2-ylmethyl]morpholin-4-ium
CID 6985836
1-[(R)-[1-(2-phenylethyl)tetrazol-5-yl]-thiophen-2-ylmethyl]piperidin-1-ium-4-ol
CID 7390809
4-[(R)-(1-cyclopentyltetrazol-5-yl)-thiophen-2-ylmethyl]morpholin-4-ium
CID 7140874
1-[(R)-(1-benzyltetrazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-ium
CID 7436538
2-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-thiophen-2-ylmethyl]-2-azoniaspiro[5.5]undecane
CID 6985743
2-[(S)-(1-benzyltetrazol-5-yl)-phenylmethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7382947
1-[(R)-(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]-4-ethylpiperazine
CID 51685867
4-[(R)-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-(1-benzyltetrazol-5-yl)methyl]morpholin-4-ium
CID 6986164
4-[(1-benzyltetrazol-5-yl)-pyridin-4-ylmethyl]morpholine
CID 648580
1-cyclopentyl-4-[(R)-phenyl-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]methyl]piperazine-1,4-diium
CID 7205379
1-benzyl-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazine-1,4-diium
CID 7397082
N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]-1-phenyltetrazol-5-amine
CID 9449726

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]morpholin-4-ium?
The IUPAC name of 4-[(S)-(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]morpholin-4-ium (CID 7140876) is 4-[(S)-(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]morpholin-4-ium.
What is the SMILES notation for 4-[(S)-(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]morpholin-4-ium?
The canonical SMILES for 4-[(S)-(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]morpholin-4-ium is c1ccc(Cn2nnnc2[C@@H](c2cccs2)[NH+]2CCOCC2)cc1.
What is the InChIKey of 4-[(S)-(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]morpholin-4-ium?
The InChIKey is UBRGQNRYOZSQFP-MRXNPFEDSA-O. The full InChI is InChI=1S/C17H19N5OS/c1-2-5-14(6-3-1)13-22-17(18-19-20-22)16(15-7-4-12-24-15)21-8-10-23-11-9-21/h1-7,12,16H,8-11,13H2/p+1/t16-/m1/s1.
What are the key properties of 4-[(S)-(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]morpholin-4-ium?
4-[(S)-(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]morpholin-4-ium has a molecular weight of 342.45 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-(1-benzyltetrazol-5-yl)-thiophen-2-ylmethyl]morpholin-4-ium is sourced from PubChem (CID 7140876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).