2-(cycloocten-1-yl)-N-[3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide

C18H26N6O2S — CID 70605724

IUPAC2-(cycloocten-1-yl)-N-[3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide
SMILESCC1(C)SC2C(NC(=O)CC3=CCCCCCC3)C(=O)N2C1c1nn[nH]n1
InChIInChI=1S/C18H26N6O2S/c1-18(2)14(15-20-22-23-21-15)24-16(26)13(17(24)27-18)19-12(25)10-11-8-6-4-3-5-7-9-11/h8,13-14,17H,3-7,9-10H2,1-2H3,(H,19,25)(H,20,21,22,23)
InChIKeyNVTJVHQDVJJASY-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.09
Rot. Bonds4

About 2-(cycloocten-1-yl)-N-[3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide

2-(cycloocten-1-yl)-N-[3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide (PubChem CID 70605724) has the molecular formula C18H26N6O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-(cycloocten-1-yl)-N-[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-(cycloocten-1-yl)-N-[3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide
PubChem CID70605724
Molecular FormulaC18H26N6O2S
Molecular Weight390.51 g/mol
Exact Mass390.18
IUPAC Name2-(cycloocten-1-yl)-N-[3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide
SMILESCC1(C)SC2C(NC(=O)CC3=CCCCCCC3)C(=O)N2C1c1nn[nH]n1
InChIInChI=1S/C18H26N6O2S/c1-18(2)14(15-20-22-23-21-15)24-16(26)13(17(24)27-18)19-12(25)10-11-8-6-4-3-5-7-9-11/h8,13-14,17H,3-7,9-10H2,1-2H3,(H,19,25)(H,20,21,22,23)
InChIKeyNVTJVHQDVJJASY-UHFFFAOYSA-N
XLogP2.09
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
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
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-[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
[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
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-hydroxy-2-phenylacetamide
CID 70604260
(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-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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-(cycloocten-1-yl)-N-[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-(cycloocten-1-yl)-N-[3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide (CID 70605724) is 2-(cycloocten-1-yl)-N-[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-(cycloocten-1-yl)-N-[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-(cycloocten-1-yl)-N-[3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide is CC1(C)SC2C(NC(=O)CC3=CCCCCCC3)C(=O)N2C1c1nn[nH]n1.
What is the InChIKey of 2-(cycloocten-1-yl)-N-[3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide?
The InChIKey is NVTJVHQDVJJASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2S/c1-18(2)14(15-20-22-23-21-15)24-16(26)13(17(24)27-18)19-12(25)10-11-8-6-4-3-5-7-9-11/h8,13-14,17H,3-7,9-10H2,1-2H3,(H,19,25)(H,20,21,22,23).
What are the key properties of 2-(cycloocten-1-yl)-N-[3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]acetamide?
2-(cycloocten-1-yl)-N-[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 390.51 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cycloocten-1-yl)-N-[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 70605724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).