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

C16H18ClN7O3S — CID 70605893

IUPAC2-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
SMILESCC1(C)S[C@@H]2C(NC(=O)C(N)c3ccc(O)c(Cl)c3)C(=O)N2C1c1nn[nH]n1
InChIInChI=1S/C16H18ClN7O3S/c1-16(2)11(12-20-22-23-21-12)24-14(27)10(15(24)28-16)19-13(26)9(18)6-3-4-8(25)7(17)5-6/h3-5,9-11,15,25H,18H2,1-2H3,(H,19,26)(H,20,21,22,23)/t9?,10?,11?,15-/m1/s1
InChIKeyXXZMHEZAXBRSQW-FEATYDQSSA-N
MW423.89 g/mol
LogP0.48
Rot. Bonds4

About 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

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 (PubChem CID 70605893) has the molecular formula C16H18ClN7O3S and a molecular weight of 423.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID70605893
Molecular FormulaC16H18ClN7O3S
Molecular Weight423.89 g/mol
Exact Mass423.09
IUPAC Name2-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
SMILESCC1(C)S[C@@H]2C(NC(=O)C(N)c3ccc(O)c(Cl)c3)C(=O)N2C1c1nn[nH]n1
InChIInChI=1S/C16H18ClN7O3S/c1-16(2)11(12-20-22-23-21-12)24-14(27)10(15(24)28-16)19-13(26)9(18)6-3-4-8(25)7(17)5-6/h3-5,9-11,15,25H,18H2,1-2H3,(H,19,26)(H,20,21,22,23)/t9?,10?,11?,15-/m1/s1
InChIKeyXXZMHEZAXBRSQW-FEATYDQSSA-N
XLogP0.48
TPSA150.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.89
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
(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-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
(3-bromophenyl) 3-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoate
CID 70605207

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)S[C@@H]2C(NC(=O)C(N)c3ccc(O)c(Cl)c3)C(=O)N2C1c1nn[nH]n1.
What is the InChIKey of 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?
The InChIKey is XXZMHEZAXBRSQW-FEATYDQSSA-N. The full InChI is InChI=1S/C16H18ClN7O3S/c1-16(2)11(12-20-22-23-21-12)24-14(27)10(15(24)28-16)19-13(26)9(18)6-3-4-8(25)7(17)5-6/h3-5,9-11,15,25H,18H2,1-2H3,(H,19,26)(H,20,21,22,23)/t9?,10?,11?,15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 423.89 g/mol, XLogP of 0.48, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70605893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).