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

C16H17Cl2N7O2S — CID 54036007

IUPAC2-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
SMILESCC1(C)S[C@H]2C(NC(=O)C(N)c3ccc(Cl)c(Cl)c3)C(=O)N2C1c1nn[nH]n1
InChIInChI=1S/C16H17Cl2N7O2S/c1-16(2)11(12-21-23-24-22-12)25-14(27)10(15(25)28-16)20-13(26)9(19)6-3-4-7(17)8(18)5-6/h3-5,9-11,15H,19H2,1-2H3,(H,20,26)(H,21,22,23,24)/t9?,10?,11?,15-/m0/s1
InChIKeyLIZHIMQQYYTPPL-MSKRUUSKSA-N
MW442.33 g/mol
LogP1.43
Rot. Bonds4

About 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

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 (PubChem CID 54036007) has the molecular formula C16H17Cl2N7O2S and a molecular weight of 442.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID54036007
Molecular FormulaC16H17Cl2N7O2S
Molecular Weight442.33 g/mol
Exact Mass441.05
IUPAC Name2-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
SMILESCC1(C)S[C@H]2C(NC(=O)C(N)c3ccc(Cl)c(Cl)c3)C(=O)N2C1c1nn[nH]n1
InChIInChI=1S/C16H17Cl2N7O2S/c1-16(2)11(12-21-23-24-22-12)25-14(27)10(15(25)28-16)20-13(26)9(19)6-3-4-7(17)8(18)5-6/h3-5,9-11,15H,19H2,1-2H3,(H,20,26)(H,21,22,23,24)/t9?,10?,11?,15-/m0/s1
InChIKeyLIZHIMQQYYTPPL-MSKRUUSKSA-N
XLogP1.43
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2-amino-2-(3-chloro-4-hydroxyphenyl)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide
CID 70605893
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-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
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-hydroxy-2-phenylacetamide
CID 70604260
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-[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
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
2-(dimethylaminomethylideneamino)-N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
CID 70604614
2-[(2-chloroacetyl)carbamoylamino]-N-[(5S,6R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
CID 22809565
2-[(2-chloroacetyl)carbamoylamino]-N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
CID 54562285

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)S[C@H]2C(NC(=O)C(N)c3ccc(Cl)c(Cl)c3)C(=O)N2C1c1nn[nH]n1.
What is the InChIKey of 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?
The InChIKey is LIZHIMQQYYTPPL-MSKRUUSKSA-N. The full InChI is InChI=1S/C16H17Cl2N7O2S/c1-16(2)11(12-21-23-24-22-12)25-14(27)10(15(25)28-16)20-13(26)9(19)6-3-4-7(17)8(18)5-6/h3-5,9-11,15H,19H2,1-2H3,(H,20,26)(H,21,22,23,24)/t9?,10?,11?,15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 442.33 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54036007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).