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

C19H27N5OS — CID 8827755

IUPAC(2R)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
SMILESCc1cc(C)cc(-n2nnnc2S[C@H](C)C(=O)N2C[C@@H](C)C[C@H](C)C2)c1
InChIInChI=1S/C19H27N5OS/c1-12-6-13(2)9-17(8-12)24-19(20-21-22-24)26-16(5)18(25)23-10-14(3)7-15(4)11-23/h6,8-9,14-16H,7,10-11H2,1-5H3/t14-,15-,16+/m0/s1
InChIKeyAJWGVGAMFPLBFD-HRCADAONSA-N
MW373.53 g/mol
LogP3.26
Rot. Bonds4

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

(2R)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one (PubChem CID 8827755) has the molecular formula C19H27N5OS and a molecular weight of 373.53 g/mol. Its IUPAC name is (2R)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
PubChem CID8827755
Molecular FormulaC19H27N5OS
Molecular Weight373.53 g/mol
Exact Mass373.19
IUPAC Name(2R)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
SMILESCc1cc(C)cc(-n2nnnc2S[C@H](C)C(=O)N2C[C@@H](C)C[C@H](C)C2)c1
InChIInChI=1S/C19H27N5OS/c1-12-6-13(2)9-17(8-12)24-19(20-21-22-24)26-16(5)18(25)23-10-14(3)7-15(4)11-23/h6,8-9,14-16H,7,10-11H2,1-5H3/t14-,15-,16+/m0/s1
InChIKeyAJWGVGAMFPLBFD-HRCADAONSA-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

(2S)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 7971296
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8827702
(2R)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-N,N-di(propan-2-yl)propanamide
CID 9002694
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 17440342
(2S)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-thiomorpholin-4-ylpropan-1-one
CID 126437423
(2R)-N-(4-acetamidophenyl)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8827394
(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7661580
(2R)-2-(1-phenyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7465434
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylpropan-1-one
CID 46638582
4-[(2S)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 8828742
(2R)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7713689
(2R)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8997529

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one (CID 8827755) is (2R)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one is Cc1cc(C)cc(-n2nnnc2S[C@H](C)C(=O)N2C[C@@H](C)C[C@H](C)C2)c1.
What is the InChIKey of (2R)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one?
The InChIKey is AJWGVGAMFPLBFD-HRCADAONSA-N. The full InChI is InChI=1S/C19H27N5OS/c1-12-6-13(2)9-17(8-12)24-19(20-21-22-24)26-16(5)18(25)23-10-14(3)7-15(4)11-23/h6,8-9,14-16H,7,10-11H2,1-5H3/t14-,15-,16+/m0/s1.
What are the key properties of (2R)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one?
(2R)-2-[1-(3,5-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 (2R)-2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 8827755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).