2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-[(1R)-1-phenylethyl]piperazin-4-ium-1-yl]ethanone

C19H29N6OS+ — CID 9379307

IUPAC2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-[(1R)-1-phenylethyl]piperazin-4-ium-1-yl]ethanone
SMILESC[C@H](c1ccccc1)[NH+]1CCN(C(=O)CSc2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C19H28N6OS/c1-15(16-8-6-5-7-9-16)23-10-12-24(13-11-23)17(26)14-27-18-20-21-22-25(18)19(2,3)4/h5-9,15H,10-14H2,1-4H3/p+1/t15-/m1/s1
InChIKeyHLGLPSXBBCYIRT-OAHLLOKOSA-O
MW389.55 g/mol
LogP1.01
Rot. Bonds5

About 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-[(1R)-1-phenylethyl]piperazin-4-ium-1-yl]ethanone

2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-[(1R)-1-phenylethyl]piperazin-4-ium-1-yl]ethanone (PubChem CID 9379307) has the molecular formula C19H29N6OS+ and a molecular weight of 389.55 g/mol. Its IUPAC name is 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-[(1R)-1-phenylethyl]piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-[(1R)-1-phenylethyl]piperazin-4-ium-1-yl]ethanone
PubChem CID9379307
Molecular FormulaC19H29N6OS+
Molecular Weight389.55 g/mol
Exact Mass389.21
IUPAC Name2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-[(1R)-1-phenylethyl]piperazin-4-ium-1-yl]ethanone
SMILESC[C@H](c1ccccc1)[NH+]1CCN(C(=O)CSc2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C19H28N6OS/c1-15(16-8-6-5-7-9-16)23-10-12-24(13-11-23)17(26)14-27-18-20-21-22-25(18)19(2,3)4/h5-9,15H,10-14H2,1-4H3/p+1/t15-/m1/s1
InChIKeyHLGLPSXBBCYIRT-OAHLLOKOSA-O
XLogP1.01
TPSA68.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-[(1R)-1-phenylethyl]piperazin-4-ium-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-[(1R)-1-phenylethyl]piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-[(1R)-1-phenylethyl]piperazin-4-ium-1-yl]ethanone (CID 9379307) is 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-[(1R)-1-phenylethyl]piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-[(1R)-1-phenylethyl]piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-[(1R)-1-phenylethyl]piperazin-4-ium-1-yl]ethanone is C[C@H](c1ccccc1)[NH+]1CCN(C(=O)CSc2nnnn2C(C)(C)C)CC1.
What is the InChIKey of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-[(1R)-1-phenylethyl]piperazin-4-ium-1-yl]ethanone?
The InChIKey is HLGLPSXBBCYIRT-OAHLLOKOSA-O. The full InChI is InChI=1S/C19H28N6OS/c1-15(16-8-6-5-7-9-16)23-10-12-24(13-11-23)17(26)14-27-18-20-21-22-25(18)19(2,3)4/h5-9,15H,10-14H2,1-4H3/p+1/t15-/m1/s1.
What are the key properties of 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-[(1R)-1-phenylethyl]piperazin-4-ium-1-yl]ethanone?
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-[(1R)-1-phenylethyl]piperazin-4-ium-1-yl]ethanone has a molecular weight of 389.55 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-[4-[(1R)-1-phenylethyl]piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 9379307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).