CID 134801572

C25H29N5O4S — CID 134801572

IUPAC—
SMILESCc1nn(-c2ccccc2)c2c1C(C1CC1)N(C1CCCN([S+](=O)([O-])c3c(C)noc3C)C1)C2=O
InChIInChI=1S/C25H29N5O4S/c1-15-21-22(18-11-12-18)29(25(31)23(21)30(26-15)19-8-5-4-6-9-19)20-10-7-13-28(14-20)35(32,33)24-16(2)27-34-17(24)3/h4-6,8-9,18,20,22H,7,10-14H2,1-3H3
InChIKeyXWSXGKQMBLDKNM-UHFFFAOYSA-N
MW495.61 g/mol
LogP3.76
Rot. Bonds5

About CID 134801572

CID 134801572 (PubChem CID 134801572) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol.

Molecular Properties

Compound NameCID 134801572
PubChem CID134801572
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name—
SMILESCc1nn(-c2ccccc2)c2c1C(C1CC1)N(C1CCCN([S+](=O)([O-])c3c(C)noc3C)C1)C2=O
InChIInChI=1S/C25H29N5O4S/c1-15-21-22(18-11-12-18)29(25(31)23(21)30(26-15)19-8-5-4-6-9-19)20-10-7-13-28(14-20)35(32,33)24-16(2)27-34-17(24)3/h4-6,8-9,18,20,22H,7,10-14H2,1-3H3
InChIKeyXWSXGKQMBLDKNM-UHFFFAOYSA-N
XLogP3.76
TPSA107.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.76
H-Bond Donors ≤ 50
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 134801572?
The IUPAC name of CID 134801572 (CID 134801572) is not available.
What is the SMILES notation for CID 134801572?
The canonical SMILES for CID 134801572 is Cc1nn(-c2ccccc2)c2c1C(C1CC1)N(C1CCCN([S+](=O)([O-])c3c(C)noc3C)C1)C2=O.
What is the InChIKey of CID 134801572?
The InChIKey is XWSXGKQMBLDKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-15-21-22(18-11-12-18)29(25(31)23(21)30(26-15)19-8-5-4-6-9-19)20-10-7-13-28(14-20)35(32,33)24-16(2)27-34-17(24)3/h4-6,8-9,18,20,22H,7,10-14H2,1-3H3.
What are the key properties of CID 134801572?
CID 134801572 has a molecular weight of 495.61 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134801572 is sourced from PubChem (CID 134801572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).