N-(4-acetylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylbutanamide

C14H17N5O2S — CID 660696

IUPACN-(4-acetylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylbutanamide
SMILESCCC(Sc1nnnn1C)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C14H17N5O2S/c1-4-12(22-14-16-17-18-19(14)3)13(21)15-11-7-5-10(6-8-11)9(2)20/h5-8,12H,4H2,1-3H3,(H,15,21)
InChIKeyMKCJYSSNZZGXFW-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.92
Rot. Bonds6

About N-(4-acetylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylbutanamide

N-(4-acetylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylbutanamide (PubChem CID 660696) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylbutanamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylbutanamide
PubChem CID660696
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC NameN-(4-acetylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylbutanamide
SMILESCCC(Sc1nnnn1C)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C14H17N5O2S/c1-4-12(22-14-16-17-18-19(14)3)13(21)15-11-7-5-10(6-8-11)9(2)20/h5-8,12H,4H2,1-3H3,(H,15,21)
InChIKeyMKCJYSSNZZGXFW-UHFFFAOYSA-N
XLogP1.92
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 2941327
(2R)-N-(4-acetylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanamide
CID 834126
(2S)-N-(4-acetylphenyl)-2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 1292748
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-acetylphenyl)butanamide
CID 2931489
(2R)-N-(4-acetylphenyl)-2-pyridin-2-ylsulfanylbutanamide
CID 949421
N-(4-acetylphenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylpropanamide
CID 51270221
N-(4-acetylphenyl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
CID 46304700
(2R)-N-(4-acetylphenyl)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylbutanamide
CID 7220191
ethyl 4-[2-(1-methylimidazol-2-yl)sulfanylbutanoylamino]benzoate
CID 23830213
(2S)-N-(4-acetylphenyl)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butanamide
CID 980058
N-(4-acetylphenyl)-2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]butanamide
CID 3151291
(2S)-N-(4-acetylphenyl)-2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]butanamide
CID 1077051

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylbutanamide?
The IUPAC name of N-(4-acetylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylbutanamide (CID 660696) is N-(4-acetylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylbutanamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylbutanamide?
The canonical SMILES for N-(4-acetylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylbutanamide is CCC(Sc1nnnn1C)C(=O)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylbutanamide?
The InChIKey is MKCJYSSNZZGXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-4-12(22-14-16-17-18-19(14)3)13(21)15-11-7-5-10(6-8-11)9(2)20/h5-8,12H,4H2,1-3H3,(H,15,21).
What are the key properties of N-(4-acetylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylbutanamide?
N-(4-acetylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylbutanamide has a molecular weight of 319.39 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylbutanamide is sourced from PubChem (CID 660696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).