1-(azepan-1-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one

C13H21N5OS — CID 122157728

IUPAC1-(azepan-1-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one
SMILESC=CCn1nnnc1SC(C)C(=O)N1CCCCCC1
InChIInChI=1S/C13H21N5OS/c1-3-8-18-13(14-15-16-18)20-11(2)12(19)17-9-6-4-5-7-10-17/h3,11H,1,4-10H2,2H3
InChIKeyKYPALWVHSWSBTF-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.74
Rot. Bonds5

About 1-(azepan-1-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one

1-(azepan-1-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one (PubChem CID 122157728) has the molecular formula C13H21N5OS and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one
PubChem CID122157728
Molecular FormulaC13H21N5OS
Molecular Weight295.41 g/mol
Exact Mass295.15
IUPAC Name1-(azepan-1-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one
SMILESC=CCn1nnnc1SC(C)C(=O)N1CCCCCC1
InChIInChI=1S/C13H21N5OS/c1-3-8-18-13(14-15-16-18)20-11(2)12(19)17-9-6-4-5-7-10-17/h3,11H,1,4-10H2,2H3
InChIKeyKYPALWVHSWSBTF-UHFFFAOYSA-N
XLogP1.74
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(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
N-(2-methylphenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropanamide
CID 60563872
1-(4-benzylpiperazin-1-yl)-2-(1-benzyltetrazol-5-yl)sulfanylpropan-1-one
CID 24523159
2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 55418279
(2R)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7713689
2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenyl-1-piperidin-1-ylethanone
CID 46673073
N-naphthalen-2-yl-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropanamide
CID 60564109
2-(1-prop-2-enyltetrazol-5-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55996383
(2R)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7661580
(2S)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7863769

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one (CID 122157728) is 1-(azepan-1-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one is C=CCn1nnnc1SC(C)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one?
The InChIKey is KYPALWVHSWSBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5OS/c1-3-8-18-13(14-15-16-18)20-11(2)12(19)17-9-6-4-5-7-10-17/h3,11H,1,4-10H2,2H3.
What are the key properties of 1-(azepan-1-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one?
1-(azepan-1-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one has a molecular weight of 295.41 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylpropan-1-one is sourced from PubChem (CID 122157728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).