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

C18H25N5O3S — CID 22825656

IUPAC(2S,5R,6R)-6-[[4-(1H-imidazol-2-ylmethyl)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/N3CCC(Cc4ncc[nH]4)CC3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C18H25N5O3S/c1-18(2)14(17(25)26)23-15(24)13(16(23)27-18)21-10-22-7-3-11(4-8-22)9-12-19-5-6-20-12/h5-6,10-11,13-14,16H,3-4,7-9H2,1-2H3,(H,19,20)(H,25,26)/b21-10+/t13-,14+,16-/m1/s1
InChIKeyCMLJLDCXNXCYDC-RONGVEIPSA-N
MW391.50 g/mol
LogP1.21
Rot. Bonds5

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

(2S,5R,6R)-6-[[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22825656) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[4-(1H-imidazol-2-ylmethyl)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-[[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID22825656
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name(2S,5R,6R)-6-[[4-(1H-imidazol-2-ylmethyl)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/N3CCC(Cc4ncc[nH]4)CC3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C18H25N5O3S/c1-18(2)14(17(25)26)23-15(24)13(16(23)27-18)21-10-22-7-3-11(4-8-22)9-12-19-5-6-20-12/h5-6,10-11,13-14,16H,3-4,7-9H2,1-2H3,(H,19,20)(H,25,26)/b21-10+/t13-,14+,16-/m1/s1
InChIKeyCMLJLDCXNXCYDC-RONGVEIPSA-N
XLogP1.21
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 51.21
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-[[4-(1H-imidazol-2-ylmethyl)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-[[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22825656) is (2S,5R,6R)-6-[[4-(1H-imidazol-2-ylmethyl)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-[[4-(1H-imidazol-2-ylmethyl)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-[[4-(1H-imidazol-2-ylmethyl)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/N3CCC(Cc4ncc[nH]4)CC3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6R)-6-[[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is CMLJLDCXNXCYDC-RONGVEIPSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-18(2)14(17(25)26)23-15(24)13(16(23)27-18)21-10-22-7-3-11(4-8-22)9-12-19-5-6-20-12/h5-6,10-11,13-14,16H,3-4,7-9H2,1-2H3,(H,19,20)(H,25,26)/b21-10+/t13-,14+,16-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[[4-(1H-imidazol-2-ylmethyl)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 391.50 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[[4-(1H-imidazol-2-ylmethyl)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 22825656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).