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

C17H20N6O4S — CID 54516724

IUPACN-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC1C(=O)N2C(c3nn[nH]n3)C(C)(C)S[C@@H]12
InChIInChI=1S/C17H20N6O4S/c1-17(2)12(13-19-21-22-20-13)23-15(25)11(16(23)28-17)18-14(24)10-8(26-3)6-5-7-9(10)27-4/h5-7,11-12,16H,1-4H3,(H,18,24)(H,19,20,21,22)/t11?,12?,16-/m0/s1
InChIKeyYMXVDUBGAMRWEV-PPUFBPAQSA-N
MW404.45 g/mol
LogP0.75
Rot. Bonds5

About 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

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 (PubChem CID 54516724) has the molecular formula C17H20N6O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2,6-dimethoxybenzamide
PubChem CID54516724
Molecular FormulaC17H20N6O4S
Molecular Weight404.45 g/mol
Exact Mass404.13
IUPAC NameN-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC1C(=O)N2C(c3nn[nH]n3)C(C)(C)S[C@@H]12
InChIInChI=1S/C17H20N6O4S/c1-17(2)12(13-19-21-22-20-13)23-15(25)11(16(23)28-17)18-14(24)10-8(26-3)6-5-7-9(10)27-4/h5-7,11-12,16H,1-4H3,(H,18,24)(H,19,20,21,22)/t11?,12?,16-/m0/s1
InChIKeyYMXVDUBGAMRWEV-PPUFBPAQSA-N
XLogP0.75
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide
CID 70626120
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-hydroxy-2-phenylacetamide
CID 70604260
N'-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylpropanediamide
CID 70605159
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
2-[3-(2-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 70605158
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
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
disodium bis((2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate)
CID 70537980
sodium;(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydride
CID 172995578

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(OC)c1C(=O)NC1C(=O)N2C(c3nn[nH]n3)C(C)(C)S[C@@H]12.
What is the InChIKey of 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?
The InChIKey is YMXVDUBGAMRWEV-PPUFBPAQSA-N. The full InChI is InChI=1S/C17H20N6O4S/c1-17(2)12(13-19-21-22-20-13)23-15(25)11(16(23)28-17)18-14(24)10-8(26-3)6-5-7-9(10)27-4/h5-7,11-12,16H,1-4H3,(H,18,24)(H,19,20,21,22)/t11?,12?,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 404.45 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54516724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).