[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate

C20H25N5O3S — CID 8677834

IUPAC[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
SMILESC[C@H](OC(=O)Cn1nnc(-c2ccsc2)n1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25N5O3S/c1-12(19(27)21-20-7-13-4-14(8-20)6-15(5-13)9-20)28-17(26)10-25-23-18(22-24-25)16-2-3-29-11-16/h2-3,11-15H,4-10H2,1H3,(H,21,27)/t12-,13?,14?,15?,20?/m0/s1
InChIKeyASVIGZWBKYMQMT-PGBBXINNSA-N
MW415.52 g/mol
LogP2.42
Rot. Bonds6

About [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate

[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate (PubChem CID 8677834) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
PubChem CID8677834
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
SMILESC[C@H](OC(=O)Cn1nnc(-c2ccsc2)n1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25N5O3S/c1-12(19(27)21-20-7-13-4-14(8-20)6-15(5-13)9-20)28-17(26)10-25-23-18(22-24-25)16-2-3-29-11-16/h2-3,11-15H,4-10H2,1H3,(H,21,27)/t12-,13?,14?,15?,20?/m0/s1
InChIKeyASVIGZWBKYMQMT-PGBBXINNSA-N
XLogP2.42
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate with MolForge

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Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
CID 8677753
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654611
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
CID 8678039
[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 42902130
N-methoxy-2-(5-thiophen-3-yltetrazol-2-yl)acetamide
CID 60709492
N-[1-(hydroxymethyl)cyclobutyl]-2-(5-thiophen-3-yltetrazol-2-yl)acetamide
CID 115878438
N-(2-ethylbutyl)-2-(5-thiophen-3-yltetrazol-2-yl)acetamide
CID 115612942
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506174
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate
CID 8677789
3-methyl-4-[[2-(5-thiophen-3-yltetrazol-2-yl)acetyl]amino]butanoic acid
CID 81065022
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[5-(4-chlorophenyl)tetrazol-2-yl]acetate
CID 8825492
(3,4-dichlorophenyl)methyl 2-(5-thiophen-3-yltetrazol-2-yl)acetate
CID 8677471

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate?
The IUPAC name of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate (CID 8677834) is [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate.
What is the SMILES notation for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate?
The canonical SMILES for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate is C[C@H](OC(=O)Cn1nnc(-c2ccsc2)n1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate?
The InChIKey is ASVIGZWBKYMQMT-PGBBXINNSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-12(19(27)21-20-7-13-4-14(8-20)6-15(5-13)9-20)28-17(26)10-25-23-18(22-24-25)16-2-3-29-11-16/h2-3,11-15H,4-10H2,1H3,(H,21,27)/t12-,13?,14?,15?,20?/m0/s1.
What are the key properties of [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate?
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate has a molecular weight of 415.52 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(5-thiophen-3-yltetrazol-2-yl)acetate is sourced from PubChem (CID 8677834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).