2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(2-fluorophenyl)methyl]-N-prop-2-enylacetamide

C16H18FN5OS — CID 51089353

IUPAC2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(2-fluorophenyl)methyl]-N-prop-2-enylacetamide
SMILESC=CCN(Cc1ccccc1F)C(=O)CSc1nnnn1C1CC1
InChIInChI=1S/C16H18FN5OS/c1-2-9-21(10-12-5-3-4-6-14(12)17)15(23)11-24-16-18-19-20-22(16)13-7-8-13/h2-6,13H,1,7-11H2
InChIKeyDQSSSRGNQAXARC-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.45
Rot. Bonds8

About 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(2-fluorophenyl)methyl]-N-prop-2-enylacetamide

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(2-fluorophenyl)methyl]-N-prop-2-enylacetamide (PubChem CID 51089353) has the molecular formula C16H18FN5OS and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(2-fluorophenyl)methyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(2-fluorophenyl)methyl]-N-prop-2-enylacetamide
PubChem CID51089353
Molecular FormulaC16H18FN5OS
Molecular Weight347.42 g/mol
Exact Mass347.12
IUPAC Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(2-fluorophenyl)methyl]-N-prop-2-enylacetamide
SMILESC=CCN(Cc1ccccc1F)C(=O)CSc1nnnn1C1CC1
InChIInChI=1S/C16H18FN5OS/c1-2-9-21(10-12-5-3-4-6-14(12)17)15(23)11-24-16-18-19-20-22(16)13-7-8-13/h2-6,13H,1,7-11H2
InChIKeyDQSSSRGNQAXARC-UHFFFAOYSA-N
XLogP2.45
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.45
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

2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 134002877
2-(2,5-dioxoimidazolidin-1-yl)-N-[(2-fluorophenyl)methyl]-N-prop-2-enylacetamide
CID 86824770
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,6-difluorophenyl)ethanol
CID 110897667
7-amino-N-[(2-fluorophenyl)methyl]-N-prop-2-enylheptanamide
CID 119746541
N-[(2-bromophenyl)methyl]-2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-methylacetamide
CID 24521893
N-[(2-fluorophenyl)methyl]-N-prop-2-enylacetamide
CID 84571244
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-N-[(2-morpholin-4-ylphenyl)methyl]acetamide
CID 39681179
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8793064
2-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]-ethylamino]acetic acid
CID 54900172
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 24522843
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 43053844
N-cyclopropyl-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 8916913

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(2-fluorophenyl)methyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(2-fluorophenyl)methyl]-N-prop-2-enylacetamide (CID 51089353) is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(2-fluorophenyl)methyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(2-fluorophenyl)methyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(2-fluorophenyl)methyl]-N-prop-2-enylacetamide is C=CCN(Cc1ccccc1F)C(=O)CSc1nnnn1C1CC1.
What is the InChIKey of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(2-fluorophenyl)methyl]-N-prop-2-enylacetamide?
The InChIKey is DQSSSRGNQAXARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5OS/c1-2-9-21(10-12-5-3-4-6-14(12)17)15(23)11-24-16-18-19-20-22(16)13-7-8-13/h2-6,13H,1,7-11H2.
What are the key properties of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(2-fluorophenyl)methyl]-N-prop-2-enylacetamide?
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(2-fluorophenyl)methyl]-N-prop-2-enylacetamide has a molecular weight of 347.42 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[(2-fluorophenyl)methyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 51089353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).