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-(2-fluorophenyl)acetamide

C16H18FN7O2S — CID 70604986

IUPAC2-amino-N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(2-fluorophenyl)acetamide
SMILESCC1(C)S[C@H]2C(NC(=O)C(N)c3ccccc3F)C(=O)N2C1c1nn[nH]n1
InChIInChI=1S/C16H18FN7O2S/c1-16(2)11(12-20-22-23-21-12)24-14(26)10(15(24)27-16)19-13(25)9(18)7-5-3-4-6-8(7)17/h3-6,9-11,15H,18H2,1-2H3,(H,19,25)(H,20,21,22,23)/t9?,10?,11?,15-/m0/s1
InChIKeyFDUKWZGWPALHJG-MSKRUUSKSA-N
MW391.43 g/mol
LogP0.26
Rot. Bonds4

About 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-(2-fluorophenyl)acetamide

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-(2-fluorophenyl)acetamide (PubChem CID 70604986) has the molecular formula C16H18FN7O2S and a molecular weight of 391.43 g/mol. Its IUPAC name is 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-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-amino-N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(2-fluorophenyl)acetamide
PubChem CID70604986
Molecular FormulaC16H18FN7O2S
Molecular Weight391.43 g/mol
Exact Mass391.12
IUPAC Name2-amino-N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-(2-fluorophenyl)acetamide
SMILESCC1(C)S[C@H]2C(NC(=O)C(N)c3ccccc3F)C(=O)N2C1c1nn[nH]n1
InChIInChI=1S/C16H18FN7O2S/c1-16(2)11(12-20-22-23-21-12)24-14(26)10(15(24)27-16)19-13(25)9(18)7-5-3-4-6-8(7)17/h3-6,9-11,15H,18H2,1-2H3,(H,19,25)(H,20,21,22,23)/t9?,10?,11?,15-/m0/s1
InChIKeyFDUKWZGWPALHJG-MSKRUUSKSA-N
XLogP0.26
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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-(2-fluorophenyl)acetamide?
The IUPAC name of 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-(2-fluorophenyl)acetamide (CID 70604986) is 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-(2-fluorophenyl)acetamide.
What is the SMILES notation for 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-(2-fluorophenyl)acetamide?
The canonical SMILES for 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-(2-fluorophenyl)acetamide is CC1(C)S[C@H]2C(NC(=O)C(N)c3ccccc3F)C(=O)N2C1c1nn[nH]n1.
What is the InChIKey of 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-(2-fluorophenyl)acetamide?
The InChIKey is FDUKWZGWPALHJG-MSKRUUSKSA-N. The full InChI is InChI=1S/C16H18FN7O2S/c1-16(2)11(12-20-22-23-21-12)24-14(26)10(15(24)27-16)19-13(25)9(18)7-5-3-4-6-8(7)17/h3-6,9-11,15H,18H2,1-2H3,(H,19,25)(H,20,21,22,23)/t9?,10?,11?,15-/m0/s1.
What are the key properties of 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-(2-fluorophenyl)acetamide?
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-(2-fluorophenyl)acetamide has a molecular weight of 391.43 g/mol, XLogP of 0.26, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(2-fluorophenyl)acetamide is sourced from PubChem (CID 70604986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).