(2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one

C19H27N5OS — CID 7971296

IUPAC(2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
SMILESCc1ccc(-n2nnnc2S[C@@H](C)C(=O)N2C[C@@H](C)C[C@H](C)C2)c(C)c1
InChIInChI=1S/C19H27N5OS/c1-12-6-7-17(15(4)9-12)24-19(20-21-22-24)26-16(5)18(25)23-10-13(2)8-14(3)11-23/h6-7,9,13-14,16H,8,10-11H2,1-5H3/t13-,14-,16-/m0/s1
InChIKeyYOXKEISAVFAUTE-DZKIICNBSA-N
MW373.53 g/mol
LogP3.26
Rot. Bonds4

About (2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one

(2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one (PubChem CID 7971296) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is (2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
PubChem CID7971296
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name(2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
SMILESCc1ccc(-n2nnnc2S[C@@H](C)C(=O)N2C[C@@H](C)C[C@H](C)C2)c(C)c1
InChIInChI=1S/C19H27N5OS/c1-12-6-7-17(15(4)9-12)24-19(20-21-22-24)26-16(5)18(25)23-10-13(2)8-14(3)11-23/h6-7,9,13-14,16H,8,10-11H2,1-5H3/t13-,14-,16-/m0/s1
InChIKeyYOXKEISAVFAUTE-DZKIICNBSA-N
XLogP3.26
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.53
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 8827755
(2R)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-ethylpiperazin-4-ium-1-yl)propan-1-one
CID 7674674
N-(2,4-dimethylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51234651
N-(2,6-dimethylphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 51234661
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
N-(4-cyanophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 16554861
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)propanamide
CID 51234652
(2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 7352243
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 2485542
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one (CID 7971296) is (2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one is Cc1ccc(-n2nnnc2S[C@@H](C)C(=O)N2C[C@@H](C)C[C@H](C)C2)c(C)c1.
What is the InChIKey of (2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one?
The InChIKey is YOXKEISAVFAUTE-DZKIICNBSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-12-6-7-17(15(4)9-12)24-19(20-21-22-24)26-16(5)18(25)23-10-13(2)8-14(3)11-23/h6-7,9,13-14,16H,8,10-11H2,1-5H3/t13-,14-,16-/m0/s1.
What are the key properties of (2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one?
(2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one has a molecular weight of 373.53 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 7971296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).