CID 134796010

C19H31N5O3S — CID 134796010

IUPAC—
SMILESC[S+](=O)([O-])N1CCC(c2nnc3n2C(C(=O)NC2CCCCCC2)CC3)CC1
InChIInChI=1S/C19H31N5O3S/c1-28(26,27)23-12-10-14(11-13-23)18-22-21-17-9-8-16(24(17)18)19(25)20-15-6-4-2-3-5-7-15/h14-16H,2-13H2,1H3,(H-,20,25,26,27)
InChIKeyVNTVOSAEGSENLY-UHFFFAOYSA-N
MW409.56 g/mol
LogP1.96
Rot. Bonds4

About CID 134796010

CID 134796010 (PubChem CID 134796010) has the molecular formula C19H31N5O3S and a molecular weight of 409.56 g/mol.

Molecular Properties

Compound NameCID 134796010
PubChem CID134796010
Molecular FormulaC19H31N5O3S
Molecular Weight409.56 g/mol
Exact Mass409.21
IUPAC Name—
SMILESC[S+](=O)([O-])N1CCC(c2nnc3n2C(C(=O)NC2CCCCCC2)CC3)CC1
InChIInChI=1S/C19H31N5O3S/c1-28(26,27)23-12-10-14(11-13-23)18-22-21-17-9-8-16(24(17)18)19(25)20-15-6-4-2-3-5-7-15/h14-16H,2-13H2,1H3,(H-,20,25,26,27)
InChIKeyVNTVOSAEGSENLY-UHFFFAOYSA-N
XLogP1.96
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 134796010?
The IUPAC name of CID 134796010 (CID 134796010) is not available.
What is the SMILES notation for CID 134796010?
The canonical SMILES for CID 134796010 is C[S+](=O)([O-])N1CCC(c2nnc3n2C(C(=O)NC2CCCCCC2)CC3)CC1.
What is the InChIKey of CID 134796010?
The InChIKey is VNTVOSAEGSENLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3S/c1-28(26,27)23-12-10-14(11-13-23)18-22-21-17-9-8-16(24(17)18)19(25)20-15-6-4-2-3-5-7-15/h14-16H,2-13H2,1H3,(H-,20,25,26,27).
What are the key properties of CID 134796010?
CID 134796010 has a molecular weight of 409.56 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134796010 is sourced from PubChem (CID 134796010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).