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

C20H29N5O3S — CID 22825661

IUPAC(2S,5R,6R)-6-[[4-(3-imidazol-1-ylpropyl)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(CCCn4ccnc4)CC3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C20H29N5O3S/c1-20(2)16(19(27)28)25-17(26)15(18(25)29-20)22-13-24-9-5-14(6-10-24)4-3-8-23-11-7-21-12-23/h7,11-16,18H,3-6,8-10H2,1-2H3,(H,27,28)/b22-13+/t15-,16+,18-/m1/s1
InChIKeyXDTPVHYDOMJZPX-BYUXKURZSA-N
MW419.55 g/mol
LogP1.92
Rot. Bonds7

About (2S,5R,6R)-6-[[4-(3-imidazol-1-ylpropyl)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-(3-imidazol-1-ylpropyl)piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22825661) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[4-(3-imidazol-1-ylpropyl)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-(3-imidazol-1-ylpropyl)piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID22825661
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC Name(2S,5R,6R)-6-[[4-(3-imidazol-1-ylpropyl)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(CCCn4ccnc4)CC3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C20H29N5O3S/c1-20(2)16(19(27)28)25-17(26)15(18(25)29-20)22-13-24-9-5-14(6-10-24)4-3-8-23-11-7-21-12-23/h7,11-16,18H,3-6,8-10H2,1-2H3,(H,27,28)/b22-13+/t15-,16+,18-/m1/s1
InChIKeyXDTPVHYDOMJZPX-BYUXKURZSA-N
XLogP1.92
TPSA91.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.92
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-(3-imidazol-1-ylpropyl)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-(3-imidazol-1-ylpropyl)piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22825661) is (2S,5R,6R)-6-[[4-(3-imidazol-1-ylpropyl)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-(3-imidazol-1-ylpropyl)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-(3-imidazol-1-ylpropyl)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(CCCn4ccnc4)CC3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R,6R)-6-[[4-(3-imidazol-1-ylpropyl)piperidin-1-yl]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is XDTPVHYDOMJZPX-BYUXKURZSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-20(2)16(19(27)28)25-17(26)15(18(25)29-20)22-13-24-9-5-14(6-10-24)4-3-8-23-11-7-21-12-23/h7,11-16,18H,3-6,8-10H2,1-2H3,(H,27,28)/b22-13+/t15-,16+,18-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[[4-(3-imidazol-1-ylpropyl)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-(3-imidazol-1-ylpropyl)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 419.55 g/mol, XLogP of 1.92, 7 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-(3-imidazol-1-ylpropyl)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 22825661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).