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

C18H23N7O2S — CID 70605158

IUPAC2-[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
SMILESCC1(C)S[C@@H]2C(NC(=O)Cc3cccc(CCN)c3)C(=O)N2C1c1nn[nH]n1
InChIInChI=1S/C18H23N7O2S/c1-18(2)14(15-21-23-24-22-15)25-16(27)13(17(25)28-18)20-12(26)9-11-5-3-4-10(8-11)6-7-19/h3-5,8,13-14,17H,6-7,9,19H2,1-2H3,(H,20,26)(H,21,22,23,24)/t13?,14?,17-/m1/s1
InChIKeyITLBQGWUVRKMGX-MQBCKMQZSA-N
MW401.50 g/mol
LogP0.16
Rot. Bonds6

About 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

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 (PubChem CID 70605158) has the molecular formula C18H23N7O2S and a molecular weight of 401.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID70605158
Molecular FormulaC18H23N7O2S
Molecular Weight401.50 g/mol
Exact Mass401.16
IUPAC Name2-[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
SMILESCC1(C)S[C@@H]2C(NC(=O)Cc3cccc(CCN)c3)C(=O)N2C1c1nn[nH]n1
InChIInChI=1S/C18H23N7O2S/c1-18(2)14(15-21-23-24-22-15)25-16(27)13(17(25)28-18)20-12(26)9-11-5-3-4-10(8-11)6-7-19/h3-5,8,13-14,17H,6-7,9,19H2,1-2H3,(H,20,26)(H,21,22,23,24)/t13?,14?,17-/m1/s1
InChIKeyITLBQGWUVRKMGX-MQBCKMQZSA-N
XLogP0.16
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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-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]acetamide
CID 70626120
N-[(5S)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2,6-dimethoxybenzamide
CID 54516724
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
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
(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
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
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
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-[[(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
[2-[[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxoethyl] N,N'-diethylcarbamimidothioate
CID 70626081
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)S[C@@H]2C(NC(=O)Cc3cccc(CCN)c3)C(=O)N2C1c1nn[nH]n1.
What is the InChIKey of 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?
The InChIKey is ITLBQGWUVRKMGX-MQBCKMQZSA-N. The full InChI is InChI=1S/C18H23N7O2S/c1-18(2)14(15-21-23-24-22-15)25-16(27)13(17(25)28-18)20-12(26)9-11-5-3-4-10(8-11)6-7-19/h3-5,8,13-14,17H,6-7,9,19H2,1-2H3,(H,20,26)(H,21,22,23,24)/t13?,14?,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 401.50 g/mol, XLogP of 0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70605158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).