N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-ethoxynaphthalene-1-carboxamide

C21H22N6O3S — CID 70605253

IUPACN-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-ethoxynaphthalene-1-carboxamide
SMILESCCOc1ccc2ccccc2c1C(=O)NC1C(=O)N2C(c3nn[nH]n3)C(C)(C)S[C@H]12
InChIInChI=1S/C21H22N6O3S/c1-4-30-13-10-9-11-7-5-6-8-12(11)14(13)18(28)22-15-19(29)27-16(17-23-25-26-24-17)21(2,3)31-20(15)27/h5-10,15-16,20H,4H2,1-3H3,(H,22,28)(H,23,24,25,26)/t15?,16?,20-/m1/s1
InChIKeyOTKMHYYMCCJQPC-ALLBUHFWSA-N
MW438.51 g/mol
LogP2.29
Rot. Bonds5

About N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-ethoxynaphthalene-1-carboxamide

N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-ethoxynaphthalene-1-carboxamide (PubChem CID 70605253) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-ethoxynaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-ethoxynaphthalene-1-carboxamide
PubChem CID70605253
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC NameN-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-ethoxynaphthalene-1-carboxamide
SMILESCCOc1ccc2ccccc2c1C(=O)NC1C(=O)N2C(c3nn[nH]n3)C(C)(C)S[C@H]12
InChIInChI=1S/C21H22N6O3S/c1-4-30-13-10-9-11-7-5-6-8-12(11)14(13)18(28)22-15-19(29)27-16(17-23-25-26-24-17)21(2,3)31-20(15)27/h5-10,15-16,20H,4H2,1-3H3,(H,22,28)(H,23,24,25,26)/t15?,16?,20-/m1/s1
InChIKeyOTKMHYYMCCJQPC-ALLBUHFWSA-N
XLogP2.29
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-ethoxynaphthalene-1-carboxamide with MolForge

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Related Compounds

2-butoxy-N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]naphthalene-1-carboxamide
CID 70604790
N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2,6-dimethoxybenzamide
CID 54516724
(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;(2S,5R,6R)-6-[(2-ethoxynaphthalene-1-carbonyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70217095
N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide
CID 70626120
N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-hydroxy-2-phenylacetamide
CID 70604260
2-[2-(1-aminoethyl)phenyl]-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide
CID 70605252
2-[[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethanesulfonic acid
CID 54068741
3-(2-chloro-6-fluorophenyl)-N-[3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 70604809
N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-thiophen-3-ylacetamide
CID 70605577
N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(1,3-dioxoisoindol-2-yl)-2-phenylacetamide
CID 54508899
(3-bromophenyl) 3-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate
CID 70605207
2-amino-2-(3-bromophenyl)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide
CID 70604586

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-ethoxynaphthalene-1-carboxamide?
The IUPAC name of N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-ethoxynaphthalene-1-carboxamide (CID 70605253) is N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-ethoxynaphthalene-1-carboxamide.
What is the SMILES notation for N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-ethoxynaphthalene-1-carboxamide?
The canonical SMILES for N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-ethoxynaphthalene-1-carboxamide is CCOc1ccc2ccccc2c1C(=O)NC1C(=O)N2C(c3nn[nH]n3)C(C)(C)S[C@H]12.
What is the InChIKey of N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-ethoxynaphthalene-1-carboxamide?
The InChIKey is OTKMHYYMCCJQPC-ALLBUHFWSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-4-30-13-10-9-11-7-5-6-8-12(11)14(13)18(28)22-15-19(29)27-16(17-23-25-26-24-17)21(2,3)31-20(15)27/h5-10,15-16,20H,4H2,1-3H3,(H,22,28)(H,23,24,25,26)/t15?,16?,20-/m1/s1.
What are the key properties of N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-ethoxynaphthalene-1-carboxamide?
N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-ethoxynaphthalene-1-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-ethoxynaphthalene-1-carboxamide is sourced from PubChem (CID 70605253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).