3-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-N-thiophen-3-ylbutanamide

C16H17N5OS — CID 166311795

IUPAC3-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-N-thiophen-3-ylbutanamide
SMILESCC(C)C(C(=O)Nc1ccsc1)c1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C16H17N5OS/c1-10(2)14(16(22)17-13-6-7-23-9-13)11-4-3-5-12(8-11)15-18-20-21-19-15/h3-10,14H,1-2H3,(H,17,22)(H,18,19,20,21)
InChIKeyJAXGXYBUVBPWEG-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.31
Rot. Bonds5

About 3-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-N-thiophen-3-ylbutanamide

3-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-N-thiophen-3-ylbutanamide (PubChem CID 166311795) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-N-thiophen-3-ylbutanamide.

Molecular Properties

Compound Name3-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-N-thiophen-3-ylbutanamide
PubChem CID166311795
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name3-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-N-thiophen-3-ylbutanamide
SMILESCC(C)C(C(=O)Nc1ccsc1)c1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C16H17N5OS/c1-10(2)14(16(22)17-13-6-7-23-9-13)11-4-3-5-12(8-11)15-18-20-21-19-15/h3-10,14H,1-2H3,(H,17,22)(H,18,19,20,21)
InChIKeyJAXGXYBUVBPWEG-UHFFFAOYSA-N
XLogP3.31
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(methylamino)-N-[3-(2H-tetrazol-5-yl)phenyl]propanamide
CID 62639485
(2S)-2-amino-3-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]butanamide
CID 61178824
3-amino-2-methyl-N-[3-(2H-tetrazol-5-yl)phenyl]propanamide
CID 55104793
3-(propan-2-ylamino)-N-[3-(2H-tetrazol-5-yl)phenyl]propanamide
CID 60852912
N-(1-hydroxy-3-methylbutan-2-yl)-3-(2H-tetrazol-5-yl)benzamide
CID 79252952
2-(3-hydroxyphenyl)-N-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]propanamide
CID 166341757
propan-2-yl 3-(2H-tetrazol-5-yl)benzoate
CID 7130725
ethyl N-[3-(2H-tetrazol-5-yl)phenyl]carbamate
CID 17164270
2-[[3-(2H-tetrazol-5-yl)benzoyl]amino]propanoic acid
CID 43355204
2-methyl-N-[phenyl-[3-(2H-tetrazol-5-yl)phenyl]methyl]propan-2-amine
CID 139791602
2-methyl-3-[3-(2H-tetrazol-5-yl)anilino]butan-2-ol
CID 65338140
(2S)-2-(1-hydroxyethoxy)-N-[3-[5-(2H-tetrazol-5-yl)-1H-indazol-3-yl]phenyl]propanamide
CID 59982483

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-N-thiophen-3-ylbutanamide?
The IUPAC name of 3-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-N-thiophen-3-ylbutanamide (CID 166311795) is 3-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-N-thiophen-3-ylbutanamide.
What is the SMILES notation for 3-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-N-thiophen-3-ylbutanamide?
The canonical SMILES for 3-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-N-thiophen-3-ylbutanamide is CC(C)C(C(=O)Nc1ccsc1)c1cccc(-c2nn[nH]n2)c1.
What is the InChIKey of 3-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-N-thiophen-3-ylbutanamide?
The InChIKey is JAXGXYBUVBPWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-10(2)14(16(22)17-13-6-7-23-9-13)11-4-3-5-12(8-11)15-18-20-21-19-15/h3-10,14H,1-2H3,(H,17,22)(H,18,19,20,21).
What are the key properties of 3-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-N-thiophen-3-ylbutanamide?
3-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-N-thiophen-3-ylbutanamide has a molecular weight of 327.41 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-(2H-tetrazol-5-yl)phenyl]-N-thiophen-3-ylbutanamide is sourced from PubChem (CID 166311795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).