CID 134797591

C23H27N5O3S — CID 134797591

IUPAC—
SMILESCc1ccc([S+](=O)([O-])N2CCCC(C(=O)N3CCC(c4nc5ncccc5[nH]4)C3)C2)cc1
InChIInChI=1S/C23H27N5O3S/c1-16-6-8-19(9-7-16)32(30,31)28-12-3-4-18(15-28)23(29)27-13-10-17(14-27)21-25-20-5-2-11-24-22(20)26-21/h2,5-9,11,17-18H,3-4,10,12-15H2,1H3,(H-,24,25,26,30,31)
InChIKeyLQYLTUUFIPHZJN-UHFFFAOYSA-N
MW453.57 g/mol
LogP2.90
Rot. Bonds4

About CID 134797591

CID 134797591 (PubChem CID 134797591) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol.

Molecular Properties

Compound NameCID 134797591
PubChem CID134797591
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name—
SMILESCc1ccc([S+](=O)([O-])N2CCCC(C(=O)N3CCC(c4nc5ncccc5[nH]4)C3)C2)cc1
InChIInChI=1S/C23H27N5O3S/c1-16-6-8-19(9-7-16)32(30,31)28-12-3-4-18(15-28)23(29)27-13-10-17(14-27)21-25-20-5-2-11-24-22(20)26-21/h2,5-9,11,17-18H,3-4,10,12-15H2,1H3,(H-,24,25,26,30,31)
InChIKeyLQYLTUUFIPHZJN-UHFFFAOYSA-N
XLogP2.90
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134797591?
The IUPAC name of CID 134797591 (CID 134797591) is not available.
What is the SMILES notation for CID 134797591?
The canonical SMILES for CID 134797591 is Cc1ccc([S+](=O)([O-])N2CCCC(C(=O)N3CCC(c4nc5ncccc5[nH]4)C3)C2)cc1.
What is the InChIKey of CID 134797591?
The InChIKey is LQYLTUUFIPHZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-16-6-8-19(9-7-16)32(30,31)28-12-3-4-18(15-28)23(29)27-13-10-17(14-27)21-25-20-5-2-11-24-22(20)26-21/h2,5-9,11,17-18H,3-4,10,12-15H2,1H3,(H-,24,25,26,30,31).
What are the key properties of CID 134797591?
CID 134797591 has a molecular weight of 453.57 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134797591 is sourced from PubChem (CID 134797591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).