CID 145425362

C19H26IN3O7S — CID 145425362

IUPAC—
SMILESC=C.COC1(C(NC(=O)c2ccc(C#CCCO)cc2)C(=O)NO)CS(=O)(=O)C1.NI
InChIInChI=1S/C17H20N2O7S.C2H4.H2IN/c1-26-17(10-27(24,25)11-17)14(16(22)19-23)18-15(21)13-7-5-12(6-8-13)4-2-3-9-20;2*1-2/h5-8,14,20,23H,3,9-11H2,1H3,(H,18,21)(H,19,22);1-2H2;2H2
InChIKeyODZHIDOHUABORX-UHFFFAOYSA-N
MW567.40 g/mol
LogP-0.06
Rot. Bonds6

About CID 145425362

CID 145425362 (PubChem CID 145425362) has the molecular formula C19H26IN3O7S and a molecular weight of 567.40 g/mol.

Molecular Properties

Compound NameCID 145425362
PubChem CID145425362
Molecular FormulaC19H26IN3O7S
Molecular Weight567.40 g/mol
Exact Mass567.05
IUPAC Name—
SMILESC=C.COC1(C(NC(=O)c2ccc(C#CCCO)cc2)C(=O)NO)CS(=O)(=O)C1.NI
InChIInChI=1S/C17H20N2O7S.C2H4.H2IN/c1-26-17(10-27(24,25)11-17)14(16(22)19-23)18-15(21)13-7-5-12(6-8-13)4-2-3-9-20;2*1-2/h5-8,14,20,23H,3,9-11H2,1H3,(H,18,21)(H,19,22);1-2H2;2H2
InChIKeyODZHIDOHUABORX-UHFFFAOYSA-N
XLogP-0.06
TPSA168.05 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.40
LogP ≤ 5-0.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethene;N-[1-(3-ethoxy-1,1-dioxothietan-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;hydroiodide
CID 145425302
N-[1-(1-acetyl-3-methoxyazetidin-3-yl)-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene
CID 145425431
N-[1-[3-(dimethylamino)-1,1-dioxothietan-3-yl]-2-(hydroxyamino)-2-oxoethyl]-4-(4-hydroxybut-1-ynyl)benzamide;ethene;bis(molecular iodine)
CID 145425323
methyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]-2-(3-methoxythietan-3-yl)acetate
CID 145425329
N-[2-(hydroxyamino)-1-(3-methoxythietan-3-yl)-2-oxoethyl]-4-(6-methoxyhexa-1,3-diynyl)benzamide
CID 145425334
[3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid
CID 87449994
[(2S)-3-(hydroxyamino)-3-oxo-2-[(4-pent-1-ynylbenzoyl)amino]propyl]carbamic acid
CID 87449993
ethyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]acetate
CID 60816874
N-(1-cyclopropylbutan-2-yl)-4-(4-hydroxybut-1-ynyl)benzamide
CID 63995979
methyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate
CID 118161282
N-(3-amino-3-oxopropyl)-4-(4-hydroxybut-1-ynyl)benzamide
CID 60815623
4-(4-hydroxybut-1-ynyl)-N-(3,3,3-trifluoropropyl)benzamide
CID 63228058

Frequently Asked Questions

What is the IUPAC name of CID 145425362?
The IUPAC name of CID 145425362 (CID 145425362) is not available.
What is the SMILES notation for CID 145425362?
The canonical SMILES for CID 145425362 is C=C.COC1(C(NC(=O)c2ccc(C#CCCO)cc2)C(=O)NO)CS(=O)(=O)C1.NI.
What is the InChIKey of CID 145425362?
The InChIKey is ODZHIDOHUABORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O7S.C2H4.H2IN/c1-26-17(10-27(24,25)11-17)14(16(22)19-23)18-15(21)13-7-5-12(6-8-13)4-2-3-9-20;2*1-2/h5-8,14,20,23H,3,9-11H2,1H3,(H,18,21)(H,19,22);1-2H2;2H2.
What are the key properties of CID 145425362?
CID 145425362 has a molecular weight of 567.40 g/mol, XLogP of -0.06, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145425362 is sourced from PubChem (CID 145425362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).