(2S)-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;hydrate;hydrochloride

C19H30ClN5O4S — CID 70455391

IUPAC(2S)-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;hydrate;hydrochloride
SMILESCC1(C)SC2C(/N=C/N3CCC(CCn4ccnc4)CC3)C(=O)N2[C@H]1C(=O)O.Cl.O
InChIInChI=1S/C19H27N5O3S.ClH.H2O/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);1H;1H2/b21-12+;;/t14?,15-,17?;;/m0../s1
InChIKeyXEZBJRDKPZPZEB-WJGWLODLSA-N
MW460.00 g/mol
LogP1.13
Rot. Bonds6

About (2S)-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;hydrate;hydrochloride

(2S)-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;hydrate;hydrochloride (PubChem CID 70455391) has the molecular formula C19H30ClN5O4S and a molecular weight of 460.00 g/mol. Its IUPAC name is (2S)-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;hydrate;hydrochloride.

Molecular Properties

Compound Name(2S)-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;hydrate;hydrochloride
PubChem CID70455391
Molecular FormulaC19H30ClN5O4S
Molecular Weight460.00 g/mol
Exact Mass459.17
IUPAC Name(2S)-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;hydrate;hydrochloride
SMILESCC1(C)SC2C(/N=C/N3CCC(CCn4ccnc4)CC3)C(=O)N2[C@H]1C(=O)O.Cl.O
InChIInChI=1S/C19H27N5O3S.ClH.H2O/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);1H;1H2/b21-12+;;/t14?,15-,17?;;/m0../s1
InChIKeyXEZBJRDKPZPZEB-WJGWLODLSA-N
XLogP1.13
TPSA122.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 51.13
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)-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;hydrate;hydrochloride?
The IUPAC name of (2S)-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;hydrate;hydrochloride (CID 70455391) is (2S)-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;hydrate;hydrochloride.
What is the SMILES notation for (2S)-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;hydrate;hydrochloride?
The canonical SMILES for (2S)-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;hydrate;hydrochloride is CC1(C)SC2C(/N=C/N3CCC(CCn4ccnc4)CC3)C(=O)N2[C@H]1C(=O)O.Cl.O.
What is the InChIKey of (2S)-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;hydrate;hydrochloride?
The InChIKey is XEZBJRDKPZPZEB-WJGWLODLSA-N. The full InChI is InChI=1S/C19H27N5O3S.ClH.H2O/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);1H;1H2/b21-12+;;/t14?,15-,17?;;/m0../s1.
What are the key properties of (2S)-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;hydrate;hydrochloride?
(2S)-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;hydrate;hydrochloride has a molecular weight of 460.00 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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;hydrate;hydrochloride is sourced from PubChem (CID 70455391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).