(2S)-1-(4-ethylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one

C16H22N6OS — CID 7762419

IUPAC(2S)-1-(4-ethylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
SMILESCCN1CCN(C(=O)[C@H](C)Sc2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C16H22N6OS/c1-3-20-9-11-21(12-10-20)15(23)13(2)24-16-17-18-19-22(16)14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3/t13-/m0/s1
InChIKeyVOASIJJIGHTNKP-ZDUSSCGKSA-N
MW346.46 g/mol
LogP1.31
Rot. Bonds5

About (2S)-1-(4-ethylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one

(2S)-1-(4-ethylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one (PubChem CID 7762419) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is (2S)-1-(4-ethylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-ethylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
PubChem CID7762419
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC Name(2S)-1-(4-ethylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
SMILESCCN1CCN(C(=O)[C@H](C)Sc2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C16H22N6OS/c1-3-20-9-11-21(12-10-20)15(23)13(2)24-16-17-18-19-22(16)14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3/t13-/m0/s1
InChIKeyVOASIJJIGHTNKP-ZDUSSCGKSA-N
XLogP1.31
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(1-phenyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7465434
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 46618453
1-(4-ethylpiperazin-1-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 42901676
1-(4-benzylpiperazin-1-yl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one
CID 24523159
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 29324302
(2R)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 29324299
(2R)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7713689
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 17440342
(2R)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8997529
(2S)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8997526
(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7863769
(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 7465456

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-ethylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one?
The IUPAC name of (2S)-1-(4-ethylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one (CID 7762419) is (2S)-1-(4-ethylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-(4-ethylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one?
The canonical SMILES for (2S)-1-(4-ethylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one is CCN1CCN(C(=O)[C@H](C)Sc2nnnn2-c2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-ethylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one?
The InChIKey is VOASIJJIGHTNKP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-3-20-9-11-21(12-10-20)15(23)13(2)24-16-17-18-19-22(16)14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-1-(4-ethylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one?
(2S)-1-(4-ethylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one has a molecular weight of 346.46 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-ethylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one is sourced from PubChem (CID 7762419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).