methyl 3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]naphthalene-2-carboxylate

C20H21N5O3S — CID 56535103

IUPACmethyl 3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2cc1NC(=O)CSc1nnnn1C1CCCC1
InChIInChI=1S/C20H21N5O3S/c1-28-19(27)16-10-13-6-2-3-7-14(13)11-17(16)21-18(26)12-29-20-22-23-24-25(20)15-8-4-5-9-15/h2-3,6-7,10-11,15H,4-5,8-9,12H2,1H3,(H,21,26)
InChIKeyGXKACAPUPDZMQE-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.46
Rot. Bonds6

About methyl 3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]naphthalene-2-carboxylate

methyl 3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]naphthalene-2-carboxylate (PubChem CID 56535103) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is methyl 3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]naphthalene-2-carboxylate
PubChem CID56535103
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Namemethyl 3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2cc1NC(=O)CSc1nnnn1C1CCCC1
InChIInChI=1S/C20H21N5O3S/c1-28-19(27)16-10-13-6-2-3-7-14(13)11-17(16)21-18(26)12-29-20-22-23-24-25(20)15-8-4-5-9-15/h2-3,6-7,10-11,15H,4-5,8-9,12H2,1H3,(H,21,26)
InChIKeyGXKACAPUPDZMQE-UHFFFAOYSA-N
XLogP3.46
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-tert-butylphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
CID 37285708
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 18098914
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-naphthalen-2-ylacetamide
CID 9207134
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(5-fluoro-2-methylphenyl)acetamide
CID 18098917
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
CID 46639292
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[2-(dimethylsulfamoyl)phenyl]acetamide
CID 56582628
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-quinolin-6-ylacetamide
CID 60555012
N-(5-chloro-2-fluorophenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylacetamide
CID 51244889
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 644723
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(3-propan-2-ylphenyl)acetamide
CID 46670710
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 3228988
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 24522799

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]naphthalene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]naphthalene-2-carboxylate (CID 56535103) is methyl 3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]naphthalene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]naphthalene-2-carboxylate is COC(=O)c1cc2ccccc2cc1NC(=O)CSc1nnnn1C1CCCC1.
What is the InChIKey of methyl 3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]naphthalene-2-carboxylate?
The InChIKey is GXKACAPUPDZMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-28-19(27)16-10-13-6-2-3-7-14(13)11-17(16)21-18(26)12-29-20-22-23-24-25(20)15-8-4-5-9-15/h2-3,6-7,10-11,15H,4-5,8-9,12H2,1H3,(H,21,26).
What are the key properties of methyl 3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]naphthalene-2-carboxylate?
methyl 3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]naphthalene-2-carboxylate has a molecular weight of 411.49 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]naphthalene-2-carboxylate is sourced from PubChem (CID 56535103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).