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

C16H21N5O2S — CID 46638582

IUPAC2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylpropan-1-one
SMILESCc1ccc(-n2nnnc2SC(C)C(=O)N2CCOCC2)cc1C
InChIInChI=1S/C16H21N5O2S/c1-11-4-5-14(10-12(11)2)21-16(17-18-19-21)24-13(3)15(22)20-6-8-23-9-7-20/h4-5,10,13H,6-9H2,1-3H3
InChIKeyMIRGHXDDOHRZNW-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.62
Rot. Bonds4

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

2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylpropan-1-one (PubChem CID 46638582) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylpropan-1-one
PubChem CID46638582
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylpropan-1-one
SMILESCc1ccc(-n2nnnc2SC(C)C(=O)N2CCOCC2)cc1C
InChIInChI=1S/C16H21N5O2S/c1-11-4-5-14(10-12(11)2)21-16(17-18-19-21)24-13(3)15(22)20-6-8-23-9-7-20/h4-5,10,13H,6-9H2,1-3H3
InChIKeyMIRGHXDDOHRZNW-UHFFFAOYSA-N
XLogP1.62
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7661580
1-(2,3-dihydroindol-1-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 18776114
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 17440342
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)propan-1-one
CID 78519772
(2S)-2-(1-methyltetrazol-5-yl)sulfanyl-1-morpholin-4-ylpropan-1-one
CID 40791078
(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
(2S)-2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-thiomorpholin-4-ylpropan-1-one
CID 126437423
(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
N-(2,5-dimethylphenyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 24500620

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylpropan-1-one (CID 46638582) is 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylpropan-1-one is Cc1ccc(-n2nnnc2SC(C)C(=O)N2CCOCC2)cc1C.
What is the InChIKey of 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylpropan-1-one?
The InChIKey is MIRGHXDDOHRZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-11-4-5-14(10-12(11)2)21-16(17-18-19-21)24-13(3)15(22)20-6-8-23-9-7-20/h4-5,10,13H,6-9H2,1-3H3.
What are the key properties of 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylpropan-1-one?
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylpropan-1-one has a molecular weight of 347.44 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 46638582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).