(2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one

C18H27N6OS+ — CID 7674674

IUPAC(2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
SMILESCC[NH+]1CCN(C(=O)[C@@H](C)Sc2nnnn2-c2ccc(C)cc2C)CC1
InChIInChI=1S/C18H26N6OS/c1-5-22-8-10-23(11-9-22)17(25)15(4)26-18-19-20-21-24(18)16-7-6-13(2)12-14(16)3/h6-7,12,15H,5,8-11H2,1-4H3/p+1/t15-/m1/s1
InChIKeyWTZLCSHPMVHRQH-OAHLLOKOSA-O
MW375.52 g/mol
LogP0.51
Rot. Bonds5

About (2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one

(2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one (PubChem CID 7674674) has the molecular formula C18H27N6OS+ and a molecular weight of 375.52 g/mol. Its IUPAC name is (2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
PubChem CID7674674
Molecular FormulaC18H27N6OS+
Molecular Weight375.52 g/mol
Exact Mass375.20
IUPAC Name(2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
SMILESCC[NH+]1CCN(C(=O)[C@@H](C)Sc2nnnn2-c2ccc(C)cc2C)CC1
InChIInChI=1S/C18H26N6OS/c1-5-22-8-10-23(11-9-22)17(25)15(4)26-18-19-20-21-24(18)16-7-6-13(2)12-14(16)3/h6-7,12,15H,5,8-11H2,1-4H3/p+1/t15-/m1/s1
InChIKeyWTZLCSHPMVHRQH-OAHLLOKOSA-O
XLogP0.51
TPSA68.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 7971296
1-(4-ethylpiperazin-1-yl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 42901676
N-(2,4-dimethylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51234651
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 17440342
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 46677076
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 51234652
N-(2,6-dimethylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51234661
(2S)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-thiomorpholin-4-ylpropan-1-one
CID 126437423
N-(5-chloro-2-methylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 55418180
(2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 7352243
(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7661580
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 17392593

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one?
The IUPAC name of (2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one (CID 7674674) is (2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one.
What is the SMILES notation for (2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one?
The canonical SMILES for (2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one is CC[NH+]1CCN(C(=O)[C@@H](C)Sc2nnnn2-c2ccc(C)cc2C)CC1.
What is the InChIKey of (2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one?
The InChIKey is WTZLCSHPMVHRQH-OAHLLOKOSA-O. The full InChI is InChI=1S/C18H26N6OS/c1-5-22-8-10-23(11-9-22)17(25)15(4)26-18-19-20-21-24(18)16-7-6-13(2)12-14(16)3/h6-7,12,15H,5,8-11H2,1-4H3/p+1/t15-/m1/s1.
What are the key properties of (2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one?
(2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one has a molecular weight of 375.52 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one is sourced from PubChem (CID 7674674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).