CID 146617517

C21H28N5O3S- — CID 146617517

IUPAC—
SMILESCC(C)n1cc(/[S-](=O)=N/C(=O)Nc2c3c(nc4c2CCC4(C)C)CCC3)c(CO)n1
InChIInChI=1S/C21H28N5O3S/c1-12(2)26-10-17(16(11-27)24-26)30(29)25-20(28)23-18-13-6-5-7-15(13)22-19-14(18)8-9-21(19,3)4/h10,12,27H,5-9,11H2,1-4H3,(H,22,23,28)/q-1
InChIKeyWIPGXUPHZRXTCS-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.80
Rot. Bonds4

About CID 146617517

CID 146617517 (PubChem CID 146617517) has the molecular formula C21H28N5O3S- and a molecular weight of 430.55 g/mol.

Molecular Properties

Compound NameCID 146617517
PubChem CID146617517
Molecular FormulaC21H28N5O3S-
Molecular Weight430.55 g/mol
Exact Mass430.19
IUPAC Name—
SMILESCC(C)n1cc(/[S-](=O)=N/C(=O)Nc2c3c(nc4c2CCC4(C)C)CCC3)c(CO)n1
InChIInChI=1S/C21H28N5O3S/c1-12(2)26-10-17(16(11-27)24-26)30(29)25-20(28)23-18-13-6-5-7-15(13)22-19-14(18)8-9-21(19,3)4/h10,12,27H,5-9,11H2,1-4H3,(H,22,23,28)/q-1
InChIKeyWIPGXUPHZRXTCS-UHFFFAOYSA-N
XLogP3.80
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze CID 146617517 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 146617517?
The IUPAC name of CID 146617517 (CID 146617517) is not available.
What is the SMILES notation for CID 146617517?
The canonical SMILES for CID 146617517 is CC(C)n1cc(/[S-](=O)=N/C(=O)Nc2c3c(nc4c2CCC4(C)C)CCC3)c(CO)n1.
What is the InChIKey of CID 146617517?
The InChIKey is WIPGXUPHZRXTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N5O3S/c1-12(2)26-10-17(16(11-27)24-26)30(29)25-20(28)23-18-13-6-5-7-15(13)22-19-14(18)8-9-21(19,3)4/h10,12,27H,5-9,11H2,1-4H3,(H,22,23,28)/q-1.
What are the key properties of CID 146617517?
CID 146617517 has a molecular weight of 430.55 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 146617517 is sourced from PubChem (CID 146617517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).