CID 144711597

C24H33N4O5S+ — CID 144711597

IUPAC—
SMILESC1COCCN1.CC(=O)N1CCN(Cc2ccc(C(=O)Nc3ccc([SH+](=O)O)cc3)cc2)CC1
InChIInChI=1S/C20H23N3O4S.C4H9NO/c1-15(24)23-12-10-22(11-13-23)14-16-2-4-17(5-3-16)20(25)21-18-6-8-19(9-7-18)28(26)27;1-3-6-4-2-5-1/h2-9H,10-14H2,1H3,(H,21,25)(H,26,27);5H,1-4H2/p+1
InChIKeyOLXSSIUDGDURPG-UHFFFAOYSA-O
MW489.62 g/mol
LogP1.74
Rot. Bonds5

About CID 144711597

CID 144711597 (PubChem CID 144711597) has the molecular formula C24H33N4O5S+ and a molecular weight of 489.62 g/mol.

Molecular Properties

Compound NameCID 144711597
PubChem CID144711597
Molecular FormulaC24H33N4O5S+
Molecular Weight489.62 g/mol
Exact Mass489.22
IUPAC Name—
SMILESC1COCCN1.CC(=O)N1CCN(Cc2ccc(C(=O)Nc3ccc([SH+](=O)O)cc3)cc2)CC1
InChIInChI=1S/C20H23N3O4S.C4H9NO/c1-15(24)23-12-10-22(11-13-23)14-16-2-4-17(5-3-16)20(25)21-18-6-8-19(9-7-18)28(26)27;1-3-6-4-2-5-1/h2-9H,10-14H2,1H3,(H,21,25)(H,26,27);5H,1-4H2/p+1
InChIKeyOLXSSIUDGDURPG-UHFFFAOYSA-O
XLogP1.74
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 144711597?
The IUPAC name of CID 144711597 (CID 144711597) is not available.
What is the SMILES notation for CID 144711597?
The canonical SMILES for CID 144711597 is C1COCCN1.CC(=O)N1CCN(Cc2ccc(C(=O)Nc3ccc([SH+](=O)O)cc3)cc2)CC1.
What is the InChIKey of CID 144711597?
The InChIKey is OLXSSIUDGDURPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O4S.C4H9NO/c1-15(24)23-12-10-22(11-13-23)14-16-2-4-17(5-3-16)20(25)21-18-6-8-19(9-7-18)28(26)27;1-3-6-4-2-5-1/h2-9H,10-14H2,1H3,(H,21,25)(H,26,27);5H,1-4H2/p+1.
What are the key properties of CID 144711597?
CID 144711597 has a molecular weight of 489.62 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144711597 is sourced from PubChem (CID 144711597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).