CID 134794977

C17H19N5O4S — CID 134794977

IUPAC—
SMILESCc1noc(C)c1[S+](=O)([O-])N1CCC2(CC1)C(=O)NN=C2c1ccncc1
InChIInChI=1S/C17H19N5O4S/c1-11-14(12(2)26-21-11)27(24,25)22-9-5-17(6-10-22)15(19-20-16(17)23)13-3-7-18-8-4-13/h3-4,7-8H,5-6,9-10H2,1-2H3,(H-,18,20,23,24,25)
InChIKeyLHDNMAFOBZUXPM-UHFFFAOYSA-N
MW389.44 g/mol
LogP1.21
Rot. Bonds3

About CID 134794977

CID 134794977 (PubChem CID 134794977) has the molecular formula C17H19N5O4S and a molecular weight of 389.44 g/mol.

Molecular Properties

Compound NameCID 134794977
PubChem CID134794977
Molecular FormulaC17H19N5O4S
Molecular Weight389.44 g/mol
Exact Mass389.12
IUPAC Name—
SMILESCc1noc(C)c1[S+](=O)([O-])N1CCC2(CC1)C(=O)NN=C2c1ccncc1
InChIInChI=1S/C17H19N5O4S/c1-11-14(12(2)26-21-11)27(24,25)22-9-5-17(6-10-22)15(19-20-16(17)23)13-3-7-18-8-4-13/h3-4,7-8H,5-6,9-10H2,1-2H3,(H-,18,20,23,24,25)
InChIKeyLHDNMAFOBZUXPM-UHFFFAOYSA-N
XLogP1.21
TPSA123.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 134794977?
The IUPAC name of CID 134794977 (CID 134794977) is not available.
What is the SMILES notation for CID 134794977?
The canonical SMILES for CID 134794977 is Cc1noc(C)c1[S+](=O)([O-])N1CCC2(CC1)C(=O)NN=C2c1ccncc1.
What is the InChIKey of CID 134794977?
The InChIKey is LHDNMAFOBZUXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4S/c1-11-14(12(2)26-21-11)27(24,25)22-9-5-17(6-10-22)15(19-20-16(17)23)13-3-7-18-8-4-13/h3-4,7-8H,5-6,9-10H2,1-2H3,(H-,18,20,23,24,25).
What are the key properties of CID 134794977?
CID 134794977 has a molecular weight of 389.44 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134794977 is sourced from PubChem (CID 134794977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).