3-(1-methyltetrazol-5-yl)sulfanyl-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one

C14H24N6OS — CID 95616217

IUPAC3-(1-methyltetrazol-5-yl)sulfanyl-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one
SMILESCn1nnnc1SCCC(=O)N1CCC[C@@H](N2CCCC2)C1
InChIInChI=1S/C14H24N6OS/c1-18-14(15-16-17-18)22-10-6-13(21)20-9-4-5-12(11-20)19-7-2-3-8-19/h12H,2-11H2,1H3/t12-/m1/s1
InChIKeyFFBSIEQDSNEFQQ-GFCCVEGCSA-N
MW324.45 g/mol
LogP0.78
Rot. Bonds5

About 3-(1-methyltetrazol-5-yl)sulfanyl-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one

3-(1-methyltetrazol-5-yl)sulfanyl-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one (PubChem CID 95616217) has the molecular formula C14H24N6OS and a molecular weight of 324.45 g/mol. Its IUPAC name is 3-(1-methyltetrazol-5-yl)sulfanyl-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1-methyltetrazol-5-yl)sulfanyl-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one
PubChem CID95616217
Molecular FormulaC14H24N6OS
Molecular Weight324.45 g/mol
Exact Mass324.17
IUPAC Name3-(1-methyltetrazol-5-yl)sulfanyl-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one
SMILESCn1nnnc1SCCC(=O)N1CCC[C@@H](N2CCCC2)C1
InChIInChI=1S/C14H24N6OS/c1-18-14(15-16-17-18)22-10-6-13(21)20-9-4-5-12(11-20)19-7-2-3-8-19/h12H,2-11H2,1H3/t12-/m1/s1
InChIKeyFFBSIEQDSNEFQQ-GFCCVEGCSA-N
XLogP0.78
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (3R)-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]piperidine-3-carboxylate
CID 2359345
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 9231101
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 9231098
1-[(3S)-3-(azepan-1-yl)piperidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)ethanone
CID 97076394
4-(1-methyltetrazol-5-yl)sulfanylbutan-2-one
CID 3613438
1-[3-[3-(azepan-1-yl)piperidin-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione
CID 56783511
1-cyclopentyl-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 115648631
1-(3-pyrrolidin-1-ylpiperidin-1-yl)butane-1,3-dione
CID 54876488
3-(1-methyltetrazol-5-yl)sulfanyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 47024708
1-cyclohexyl-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 115576378
1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-methylsulfonylpropan-1-one
CID 131912780
6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-oxohexanoic acid
CID 63150889

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyltetrazol-5-yl)sulfanyl-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one?
The IUPAC name of 3-(1-methyltetrazol-5-yl)sulfanyl-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one (CID 95616217) is 3-(1-methyltetrazol-5-yl)sulfanyl-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1-methyltetrazol-5-yl)sulfanyl-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1-methyltetrazol-5-yl)sulfanyl-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one is Cn1nnnc1SCCC(=O)N1CCC[C@@H](N2CCCC2)C1.
What is the InChIKey of 3-(1-methyltetrazol-5-yl)sulfanyl-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one?
The InChIKey is FFBSIEQDSNEFQQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H24N6OS/c1-18-14(15-16-17-18)22-10-6-13(21)20-9-4-5-12(11-20)19-7-2-3-8-19/h12H,2-11H2,1H3/t12-/m1/s1.
What are the key properties of 3-(1-methyltetrazol-5-yl)sulfanyl-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one?
3-(1-methyltetrazol-5-yl)sulfanyl-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one has a molecular weight of 324.45 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyltetrazol-5-yl)sulfanyl-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 95616217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).