(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one

C16H21N5OS — CID 7661580

IUPAC(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1ccc(-n2nnnc2S[C@H](C)C(=O)N2CCCC2)cc1C
InChIInChI=1S/C16H21N5OS/c1-11-6-7-14(10-12(11)2)21-16(17-18-19-21)23-13(3)15(22)20-8-4-5-9-20/h6-7,10,13H,4-5,8-9H2,1-3H3/t13-/m1/s1
InChIKeyRQIVEROAGLJDIR-CYBMUJFWSA-N
MW331.45 g/mol
LogP2.38
Rot. Bonds4

About (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one

(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 7661580) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
PubChem CID7661580
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC Name(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1ccc(-n2nnnc2S[C@H](C)C(=O)N2CCCC2)cc1C
InChIInChI=1S/C16H21N5OS/c1-11-6-7-14(10-12(11)2)21-16(17-18-19-21)23-13(3)15(22)20-8-4-5-9-20/h6-7,10,13H,4-5,8-9H2,1-3H3/t13-/m1/s1
InChIKeyRQIVEROAGLJDIR-CYBMUJFWSA-N
XLogP2.38
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 46638582
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(2R)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7713689
(2R)-2-(1-phenyltetrazol-5-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7465434
(2R)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8997529
(2S)-1-(azepan-1-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8997526
(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7863769
1-(2,3-dihydroindol-1-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 18776114
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)propan-1-one
CID 78519772
1-(azepan-1-yl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropan-1-one
CID 46617564
(2S)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-thiomorpholin-4-ylpropan-1-one
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N-(2,5-dimethylphenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one (CID 7661580) is (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one is Cc1ccc(-n2nnnc2S[C@H](C)C(=O)N2CCCC2)cc1C.
What is the InChIKey of (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is RQIVEROAGLJDIR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-11-6-7-14(10-12(11)2)21-16(17-18-19-21)23-13(3)15(22)20-8-4-5-9-20/h6-7,10,13H,4-5,8-9H2,1-3H3/t13-/m1/s1.
What are the key properties of (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one?
(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 331.45 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 7661580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).