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

C18H23N7O2S — CID 70605252

IUPAC2-[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
SMILESCC(N)c1ccccc1CC(=O)NC1C(=O)N2C(c3nn[nH]n3)C(C)(C)S[C@H]12
InChIInChI=1S/C18H23N7O2S/c1-9(19)11-7-5-4-6-10(11)8-12(26)20-13-16(27)25-14(15-21-23-24-22-15)18(2,3)28-17(13)25/h4-7,9,13-14,17H,8,19H2,1-3H3,(H,20,26)(H,21,22,23,24)/t9?,13?,14?,17-/m1/s1
InChIKeyNYZMBATZFPGZBZ-UGRDNNCESA-N
MW401.50 g/mol
LogP0.68
Rot. Bonds5

About 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

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 (PubChem CID 70605252) has the molecular formula C18H23N7O2S and a molecular weight of 401.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID70605252
Molecular FormulaC18H23N7O2S
Molecular Weight401.50 g/mol
Exact Mass401.16
IUPAC Name2-[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
SMILESCC(N)c1ccccc1CC(=O)NC1C(=O)N2C(c3nn[nH]n3)C(C)(C)S[C@H]12
InChIInChI=1S/C18H23N7O2S/c1-9(19)11-7-5-4-6-10(11)8-12(26)20-13-16(27)25-14(15-21-23-24-22-15)18(2,3)28-17(13)25/h4-7,9,13-14,17H,8,19H2,1-3H3,(H,20,26)(H,21,22,23,24)/t9?,13?,14?,17-/m1/s1
InChIKeyNYZMBATZFPGZBZ-UGRDNNCESA-N
XLogP0.68
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-phenylpropanediamide
CID 70605159
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-[(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-[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
(2R)-2-amino-2-(4-aminophenyl)-N-[(2S,5R,6R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide
CID 117065566
2-(cycloocten-1-yl)-N-[3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide
CID 70605724
2-amino-N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(4-hydroxyphenyl)acetamide;trihydrate
CID 70604912
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
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
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-amino-2-(3,4-dichlorophenyl)-N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide
CID 54036007
1-amino-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]cyclohexane-1-carboxamide
CID 70605321

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(N)c1ccccc1CC(=O)NC1C(=O)N2C(c3nn[nH]n3)C(C)(C)S[C@H]12.
What is the InChIKey of 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?
The InChIKey is NYZMBATZFPGZBZ-UGRDNNCESA-N. The full InChI is InChI=1S/C18H23N7O2S/c1-9(19)11-7-5-4-6-10(11)8-12(26)20-13-16(27)25-14(15-21-23-24-22-15)18(2,3)28-17(13)25/h4-7,9,13-14,17H,8,19H2,1-3H3,(H,20,26)(H,21,22,23,24)/t9?,13?,14?,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 401.50 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70605252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).