(5S)-6-amino-2-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one

C15H17FN6OS — CID 54006421

IUPAC(5S)-6-amino-2-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC1(C)S[C@H]2C(N)C(=O)N2C1c1nnnn1Cc1ccc(F)cc1
InChIInChI=1S/C15H17FN6OS/c1-15(2)11(22-13(23)10(17)14(22)24-15)12-18-19-20-21(12)7-8-3-5-9(16)6-4-8/h3-6,10-11,14H,7,17H2,1-2H3/t10?,11?,14-/m0/s1
InChIKeyKPEQCCLLBRIXSE-MGULZYLOSA-N
MW348.41 g/mol
LogP0.92
Rot. Bonds3

About (5S)-6-amino-2-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one

(5S)-6-amino-2-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 54006421) has the molecular formula C15H17FN6OS and a molecular weight of 348.41 g/mol. Its IUPAC name is (5S)-6-amino-2-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(5S)-6-amino-2-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID54006421
Molecular FormulaC15H17FN6OS
Molecular Weight348.41 g/mol
Exact Mass348.12
IUPAC Name(5S)-6-amino-2-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCC1(C)S[C@H]2C(N)C(=O)N2C1c1nnnn1Cc1ccc(F)cc1
InChIInChI=1S/C15H17FN6OS/c1-15(2)11(22-13(23)10(17)14(22)24-15)12-18-19-20-21(12)7-8-3-5-9(16)6-4-8/h3-6,10-11,14H,7,17H2,1-2H3/t10?,11?,14-/m0/s1
InChIKeyKPEQCCLLBRIXSE-MGULZYLOSA-N
XLogP0.92
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5S)-6-amino-2-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (5S)-6-amino-2-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 54006421) is (5S)-6-amino-2-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (5S)-6-amino-2-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (5S)-6-amino-2-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one is CC1(C)S[C@H]2C(N)C(=O)N2C1c1nnnn1Cc1ccc(F)cc1.
What is the InChIKey of (5S)-6-amino-2-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is KPEQCCLLBRIXSE-MGULZYLOSA-N. The full InChI is InChI=1S/C15H17FN6OS/c1-15(2)11(22-13(23)10(17)14(22)24-15)12-18-19-20-21(12)7-8-3-5-9(16)6-4-8/h3-6,10-11,14H,7,17H2,1-2H3/t10?,11?,14-/m0/s1.
What are the key properties of (5S)-6-amino-2-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
(5S)-6-amino-2-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 348.41 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-amino-2-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 54006421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).