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

C17H26N6O2S — CID 8693582

IUPACN-[3-(tert-butylamino)propyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccccc1-n1nnnc1SCC(=O)NCCCNC(C)(C)C
InChIInChI=1S/C17H26N6O2S/c1-17(2,3)19-11-7-10-18-15(24)12-26-16-20-21-22-23(16)13-8-5-6-9-14(13)25-4/h5-6,8-9,19H,7,10-12H2,1-4H3,(H,18,24)
InChIKeyBFOHNWQSXHIXRR-UHFFFAOYSA-N
MW378.50 g/mol
LogP1.66
Rot. Bonds9

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

N-[3-(tert-butylamino)propyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 8693582) has the molecular formula C17H26N6O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is N-[3-(tert-butylamino)propyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[3-(tert-butylamino)propyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID8693582
Molecular FormulaC17H26N6O2S
Molecular Weight378.50 g/mol
Exact Mass378.18
IUPAC NameN-[3-(tert-butylamino)propyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccccc1-n1nnnc1SCC(=O)NCCCNC(C)(C)C
InChIInChI=1S/C17H26N6O2S/c1-17(2,3)19-11-7-10-18-15(24)12-26-16-20-21-22-23(16)13-8-5-6-9-14(13)25-4/h5-6,8-9,19H,7,10-12H2,1-4H3,(H,18,24)
InChIKeyBFOHNWQSXHIXRR-UHFFFAOYSA-N
XLogP1.66
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 7455398
N-[3-(tert-butylamino)propyl]-2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8977346
N-[2-(4-chlorophenoxy)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 34529736
N-[(4-fluorophenyl)methyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16554838
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 17412252
N-(4-fluorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3587799
2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(6-methylheptan-2-yl)acetamide
CID 51215442
2-[[2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 16535931
ethyl 4-[[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]butanoate
CID 16536992
N-(2,6-difluorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16536120
N-(dicyclopropylmethyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 31015147
N-(2,6-diethylphenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 997307

Frequently Asked Questions

What is the IUPAC name of N-[3-(tert-butylamino)propyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[3-(tert-butylamino)propyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 8693582) is N-[3-(tert-butylamino)propyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[3-(tert-butylamino)propyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[3-(tert-butylamino)propyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is COc1ccccc1-n1nnnc1SCC(=O)NCCCNC(C)(C)C.
What is the InChIKey of N-[3-(tert-butylamino)propyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is BFOHNWQSXHIXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2S/c1-17(2,3)19-11-7-10-18-15(24)12-26-16-20-21-22-23(16)13-8-5-6-9-14(13)25-4/h5-6,8-9,19H,7,10-12H2,1-4H3,(H,18,24).
What are the key properties of N-[3-(tert-butylamino)propyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[3-(tert-butylamino)propyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 378.50 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(tert-butylamino)propyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 8693582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).