(2R)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone

C21H23N5OS — CID 7736862

IUPAC(2R)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESCc1cccc(C)c1-n1nnnc1S[C@@H](C(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C21H23N5OS/c1-15-9-8-10-16(2)18(15)26-21(22-23-24-26)28-19(17-11-4-3-5-12-17)20(27)25-13-6-7-14-25/h3-5,8-12,19H,6-7,13-14H2,1-2H3/t19-/m1/s1
InChIKeyLPFMYMWGNWGHFA-LJQANCHMSA-N
MW393.52 g/mol
LogP3.73
Rot. Bonds5

About (2R)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone

(2R)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone (PubChem CID 7736862) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is (2R)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name(2R)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone
PubChem CID7736862
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name(2R)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESCc1cccc(C)c1-n1nnnc1S[C@@H](C(=O)N1CCCC1)c1ccccc1
InChIInChI=1S/C21H23N5OS/c1-15-9-8-10-16(2)18(15)26-21(22-23-24-26)28-19(17-11-4-3-5-12-17)20(27)25-13-6-7-14-25/h3-5,8-12,19H,6-7,13-14H2,1-2H3/t19-/m1/s1
InChIKeyLPFMYMWGNWGHFA-LJQANCHMSA-N
XLogP3.73
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,5-dimethyl-4-[5-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]-2-phenylpyrazol-3-one
CID 42923545
(2R)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone
CID 27046494
N-cyclopropyl-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 51210204
2-(1-tert-butyltetrazol-5-yl)sulfanyl-2-phenyl-1-piperidin-1-ylethanone
CID 46647295
2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenyl-1-piperidin-1-ylethanone
CID 46673073
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 78811996
(2R)-2-(1-phenyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7465434
(2R)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-yl-2-phenylethanone
CID 25362490
1-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-phenylpropan-2-one
CID 91248510
(2R)-2-(1-methylbenzimidazol-2-yl)sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone
CID 25334103
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 17440342
1-(2,6-dimethylphenyl)-5-propan-2-ylsulfanyltetrazole
CID 47110053

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of (2R)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone (CID 7736862) is (2R)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for (2R)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for (2R)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone is Cc1cccc(C)c1-n1nnnc1S[C@@H](C(=O)N1CCCC1)c1ccccc1.
What is the InChIKey of (2R)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone?
The InChIKey is LPFMYMWGNWGHFA-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-15-9-8-10-16(2)18(15)26-21(22-23-24-26)28-19(17-11-4-3-5-12-17)20(27)25-13-6-7-14-25/h3-5,8-12,19H,6-7,13-14H2,1-2H3/t19-/m1/s1.
What are the key properties of (2R)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone?
(2R)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone has a molecular weight of 393.52 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-phenyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 7736862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).