CID 134801982

C21H23N7O3S — CID 134801982

IUPAC—
SMILESCc1noc(C)c1[S+](=O)([O-])N1CCCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1
InChIInChI=1S/C21H23N7O3S/c1-15-20(16(2)31-25-15)32(29,30)27-12-6-11-26(13-14-27)19-10-9-18-22-23-21(28(18)24-19)17-7-4-3-5-8-17/h3-5,7-10H,6,11-14H2,1-2H3
InChIKeyJAUCAIZBCRLTAJ-UHFFFAOYSA-N
MW453.53 g/mol
LogP2.51
Rot. Bonds4

About CID 134801982

CID 134801982 (PubChem CID 134801982) has the molecular formula C21H23N7O3S and a molecular weight of 453.53 g/mol.

Molecular Properties

Compound NameCID 134801982
PubChem CID134801982
Molecular FormulaC21H23N7O3S
Molecular Weight453.53 g/mol
Exact Mass453.16
IUPAC Name—
SMILESCc1noc(C)c1[S+](=O)([O-])N1CCCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1
InChIInChI=1S/C21H23N7O3S/c1-15-20(16(2)31-25-15)32(29,30)27-12-6-11-26(13-14-27)19-10-9-18-22-23-21(28(18)24-19)17-7-4-3-5-8-17/h3-5,7-10H,6,11-14H2,1-2H3
InChIKeyJAUCAIZBCRLTAJ-UHFFFAOYSA-N
XLogP2.51
TPSA115.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 134801982?
The IUPAC name of CID 134801982 (CID 134801982) is not available.
What is the SMILES notation for CID 134801982?
The canonical SMILES for CID 134801982 is Cc1noc(C)c1[S+](=O)([O-])N1CCCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1.
What is the InChIKey of CID 134801982?
The InChIKey is JAUCAIZBCRLTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3S/c1-15-20(16(2)31-25-15)32(29,30)27-12-6-11-26(13-14-27)19-10-9-18-22-23-21(28(18)24-19)17-7-4-3-5-8-17/h3-5,7-10H,6,11-14H2,1-2H3.
What are the key properties of CID 134801982?
CID 134801982 has a molecular weight of 453.53 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134801982 is sourced from PubChem (CID 134801982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).