[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate

C18H25N5O3S — CID 7566921

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
SMILESCCC(CC)NC(=O)COC(=O)CSc1nnnn1-c1cc(C)ccc1C
InChIInChI=1S/C18H25N5O3S/c1-5-14(6-2)19-16(24)10-26-17(25)11-27-18-20-21-22-23(18)15-9-12(3)7-8-13(15)4/h7-9,14H,5-6,10-11H2,1-4H3,(H,19,24)
InChIKeySMTNQMCJSASVEB-UHFFFAOYSA-N
MW391.50 g/mol
LogP2.22
Rot. Bonds9

About [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate

[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate (PubChem CID 7566921) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
PubChem CID7566921
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
SMILESCCC(CC)NC(=O)COC(=O)CSc1nnnn1-c1cc(C)ccc1C
InChIInChI=1S/C18H25N5O3S/c1-5-14(6-2)19-16(24)10-26-17(25)11-27-18-20-21-22-23(18)15-9-12(3)7-8-13(15)4/h7-9,14H,5-6,10-11H2,1-4H3,(H,19,24)
InChIKeySMTNQMCJSASVEB-UHFFFAOYSA-N
XLogP2.22
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 8581661
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566870
(2,5-dimethylphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567048
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566943
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566975
2-(2-fluorophenyl)sulfanylethyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567154
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567192
(2-methoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567056
(5-chloro-2-methoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 8548526
N-[4-[2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]phenyl]propanamide
CID 7877856
2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(4-methylphenyl)ethanone
CID 829105
(2,5-dimethoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 8581660

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
The IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate (CID 7566921) is [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate is CCC(CC)NC(=O)COC(=O)CSc1nnnn1-c1cc(C)ccc1C.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
The InChIKey is SMTNQMCJSASVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-5-14(6-2)19-16(24)10-26-17(25)11-27-18-20-21-22-23(18)15-9-12(3)7-8-13(15)4/h7-9,14H,5-6,10-11H2,1-4H3,(H,19,24).
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate has a molecular weight of 391.50 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate is sourced from PubChem (CID 7566921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).