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

C19H27N5O3S — CID 13281187

IUPAC(2S,5R,6R)-6-[[4-(2-imidazol-1-ylethyl)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(CCn4ccnc4)CC3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C19H27N5O3S/c1-19(2)15(18(26)27)24-16(25)14(17(24)28-19)21-12-22-7-3-13(4-8-22)5-9-23-10-6-20-11-23/h6,10-15,17H,3-5,7-9H2,1-2H3,(H,26,27)/b21-12+/t14-,15+,17-/m1/s1
InChIKeyCNVJFVXACQYOPR-OESYVULMSA-N
MW405.52 g/mol
LogP1.53
Rot. Bonds6

About (2S,5R,6R)-6-[[4-(2-imidazol-1-ylethyl)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-(2-imidazol-1-ylethyl)piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 13281187) has the molecular formula C19H27N5O3S and a molecular weight of 405.52 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[4-(2-imidazol-1-ylethyl)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-(2-imidazol-1-ylethyl)piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID13281187
Molecular FormulaC19H27N5O3S
Molecular Weight405.52 g/mol
Exact Mass405.18
IUPAC Name(2S,5R,6R)-6-[[4-(2-imidazol-1-ylethyl)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(CCn4ccnc4)CC3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C19H27N5O3S/c1-19(2)15(18(26)27)24-16(25)14(17(24)28-19)21-12-22-7-3-13(4-8-22)5-9-23-10-6-20-11-23/h6,10-15,17H,3-5,7-9H2,1-2H3,(H,26,27)/b21-12+/t14-,15+,17-/m1/s1
InChIKeyCNVJFVXACQYOPR-OESYVULMSA-N
XLogP1.53
TPSA91.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-imidazol-1-ylethyl)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-(2-imidazol-1-ylethyl)piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 13281187) is (2S,5R,6R)-6-[[4-(2-imidazol-1-ylethyl)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-(2-imidazol-1-ylethyl)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-(2-imidazol-1-ylethyl)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(CCn4ccnc4)CC3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6R)-6-[[4-(2-imidazol-1-ylethyl)piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is CNVJFVXACQYOPR-OESYVULMSA-N. The full InChI is InChI=1S/C19H27N5O3S/c1-19(2)15(18(26)27)24-16(25)14(17(24)28-19)21-12-22-7-3-13(4-8-22)5-9-23-10-6-20-11-23/h6,10-15,17H,3-5,7-9H2,1-2H3,(H,26,27)/b21-12+/t14-,15+,17-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[[4-(2-imidazol-1-ylethyl)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-(2-imidazol-1-ylethyl)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 405.52 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[[4-(2-imidazol-1-ylethyl)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 13281187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).