N-(2,5-dimethylphenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide

C21H25N5OS — CID 46648718

IUPACN-(2,5-dimethylphenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)C(Sc2nnnn2CC(C)C)c2ccccc2)c1
InChIInChI=1S/C21H25N5OS/c1-14(2)13-26-21(23-24-25-26)28-19(17-8-6-5-7-9-17)20(27)22-18-12-15(3)10-11-16(18)4/h5-12,14,19H,13H2,1-4H3,(H,22,27)
InChIKeyZPBYRPFFOAZDHU-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.42
Rot. Bonds7

About N-(2,5-dimethylphenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide

N-(2,5-dimethylphenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide (PubChem CID 46648718) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
PubChem CID46648718
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC NameN-(2,5-dimethylphenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
SMILESCc1ccc(C)c(NC(=O)C(Sc2nnnn2CC(C)C)c2ccccc2)c1
InChIInChI=1S/C21H25N5OS/c1-14(2)13-26-21(23-24-25-26)28-19(17-8-6-5-7-9-17)20(27)22-18-12-15(3)10-11-16(18)4/h5-12,14,19H,13H2,1-4H3,(H,22,27)
InChIKeyZPBYRPFFOAZDHU-UHFFFAOYSA-N
XLogP4.42
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(2,5-dimethylphenyl)-2-phenyl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 41235014
(2R)-N-(2,5-dimethylphenyl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 41138245
3-[5-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanyl-4-(2-methylpropyl)-1,2,4-triazol-3-yl]propanamide
CID 27624425
(2S)-N-(2,5-dimethylphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 41100980
(2R)-N-(2,5-dimethylphenyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide
CID 41319947
N-(2,5-dimethylphenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 16513513
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 2124641
(2R)-N-(2-methoxy-5-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide
CID 2460572
2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenyl-1-piperidin-1-ylethanone
CID 46673073
(2S)-N-(2-methoxy-5-methylphenyl)-2-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2621115
2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(1-phenylethyl)propanamide
CID 51270256
(2S)-N-(2,5-dimethylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetamide
CID 2649442

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide (CID 46648718) is N-(2,5-dimethylphenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide is Cc1ccc(C)c(NC(=O)C(Sc2nnnn2CC(C)C)c2ccccc2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide?
The InChIKey is ZPBYRPFFOAZDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-14(2)13-26-21(23-24-25-26)28-19(17-8-6-5-7-9-17)20(27)22-18-12-15(3)10-11-16(18)4/h5-12,14,19H,13H2,1-4H3,(H,22,27).
What are the key properties of N-(2,5-dimethylphenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide?
N-(2,5-dimethylphenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide has a molecular weight of 395.53 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenylacetamide is sourced from PubChem (CID 46648718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).