(2S,5R,6R)-6-[[3-(1H-imidazol-2-yl)piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C17H23N5O3S — CID 22825654

IUPAC(2S,5R,6R)-6-[[3-(1H-imidazol-2-yl)piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](/N=C/N3CCCC(c4ncc[nH]4)C3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C17H23N5O3S/c1-17(2)12(16(24)25)22-14(23)11(15(22)26-17)20-9-21-7-3-4-10(8-21)13-18-5-6-19-13/h5-6,9-12,15H,3-4,7-8H2,1-2H3,(H,18,19)(H,24,25)/b20-9+/t10?,11-,12+,15-/m1/s1
InChIKeyIHQPZAAVWIBQHL-PZYGEJHPSA-N
MW377.47 g/mol
LogP1.13
Rot. Bonds4

About (2S,5R,6R)-6-[[3-(1H-imidazol-2-yl)piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[3-(1H-imidazol-2-yl)piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22825654) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[3-(1H-imidazol-2-yl)piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-[[3-(1H-imidazol-2-yl)piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID22825654
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name(2S,5R,6R)-6-[[3-(1H-imidazol-2-yl)piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2[C@H](/N=C/N3CCCC(c4ncc[nH]4)C3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C17H23N5O3S/c1-17(2)12(16(24)25)22-14(23)11(15(22)26-17)20-9-21-7-3-4-10(8-21)13-18-5-6-19-13/h5-6,9-12,15H,3-4,7-8H2,1-2H3,(H,18,19)(H,24,25)/b20-9+/t10?,11-,12+,15-/m1/s1
InChIKeyIHQPZAAVWIBQHL-PZYGEJHPSA-N
XLogP1.13
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[3-(1H-imidazol-2-yl)piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-[[3-(1H-imidazol-2-yl)piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22825654) is (2S,5R,6R)-6-[[3-(1H-imidazol-2-yl)piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-[[3-(1H-imidazol-2-yl)piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-[[3-(1H-imidazol-2-yl)piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](/N=C/N3CCCC(c4ncc[nH]4)C3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6R)-6-[[3-(1H-imidazol-2-yl)piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is IHQPZAAVWIBQHL-PZYGEJHPSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-17(2)12(16(24)25)22-14(23)11(15(22)26-17)20-9-21-7-3-4-10(8-21)13-18-5-6-19-13/h5-6,9-12,15H,3-4,7-8H2,1-2H3,(H,18,19)(H,24,25)/b20-9+/t10?,11-,12+,15-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[[3-(1H-imidazol-2-yl)piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[[3-(1H-imidazol-2-yl)piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 377.47 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[[3-(1H-imidazol-2-yl)piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22825654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).