N-[3-(tert-butylamino)propyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

C18H28N6OS — CID 8977346

IUPACN-[3-(tert-butylamino)propyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)NCCCNC(C)(C)C)cc1C
InChIInChI=1S/C18H28N6OS/c1-13-7-8-15(11-14(13)2)24-17(21-22-23-24)26-12-16(25)19-9-6-10-20-18(3,4)5/h7-8,11,20H,6,9-10,12H2,1-5H3,(H,19,25)
InChIKeyUSJQWQGDCZSUDH-UHFFFAOYSA-N
MW376.53 g/mol
LogP2.27
Rot. Bonds8

About N-[3-(tert-butylamino)propyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide

N-[3-(tert-butylamino)propyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 8977346) has the molecular formula C18H28N6OS and a molecular weight of 376.53 g/mol. Its IUPAC name is N-[3-(tert-butylamino)propyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[3-(tert-butylamino)propyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID8977346
Molecular FormulaC18H28N6OS
Molecular Weight376.53 g/mol
Exact Mass376.20
IUPAC NameN-[3-(tert-butylamino)propyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCc1ccc(-n2nnnc2SCC(=O)NCCCNC(C)(C)C)cc1C
InChIInChI=1S/C18H28N6OS/c1-13-7-8-15(11-14(13)2)24-17(21-22-23-24)26-12-16(25)19-9-6-10-20-18(3,4)5/h7-8,11,20H,6,9-10,12H2,1-5H3,(H,19,25)
InChIKeyUSJQWQGDCZSUDH-UHFFFAOYSA-N
XLogP2.27
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(tert-butylcarbamoyl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7534560
N-[3-(tert-butylamino)propyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8693582
N-[(4-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7534457
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(2S)-2-ethylhexyl]acetamide
CID 8977443
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 7534488
N-butan-2-yl-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 46677048
N-[(3-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7661613
N-(2-cyano-3-methylbutan-2-yl)-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 42918669
N-[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]benzamide
CID 7661538
(2S)-2-[[2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-propylpropanamide
CID 8977397
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-fluoro-4-methylphenyl)acetamide
CID 7661482
tert-butyl-[3-[[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]propyl]azanium
CID 8804385

Frequently Asked Questions

What is the IUPAC name of N-[3-(tert-butylamino)propyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[3-(tert-butylamino)propyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide (CID 8977346) is N-[3-(tert-butylamino)propyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[3-(tert-butylamino)propyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[3-(tert-butylamino)propyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is Cc1ccc(-n2nnnc2SCC(=O)NCCCNC(C)(C)C)cc1C.
What is the InChIKey of N-[3-(tert-butylamino)propyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is USJQWQGDCZSUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6OS/c1-13-7-8-15(11-14(13)2)24-17(21-22-23-24)26-12-16(25)19-9-6-10-20-18(3,4)5/h7-8,11,20H,6,9-10,12H2,1-5H3,(H,19,25).
What are the key properties of N-[3-(tert-butylamino)propyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[3-(tert-butylamino)propyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 376.53 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(tert-butylamino)propyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 8977346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).