CID 167493991

C28H35N3O4S — CID 167493991

IUPAC—
SMILESCS(=O)(=O)Nc1ccc2c(c1)C1(CCC3(CC3)CC1)CN2C(=O)c1ccnc([C@@H](O)C2CCCC2)c1
InChIInChI=1S/C28H35N3O4S/c1-36(34,35)30-21-6-7-24-22(17-21)28(13-11-27(9-10-27)12-14-28)18-31(24)26(33)20-8-15-29-23(16-20)25(32)19-4-2-3-5-19/h6-8,15-17,19,25,30,32H,2-5,9-14,18H2,1H3/t25-/m0/s1
InChIKeyCADOTQCNBWUGFM-VWLOTQADSA-N
MW509.67 g/mol
LogP4.93
Rot. Bonds5

About CID 167493991

CID 167493991 (PubChem CID 167493991) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol.

Molecular Properties

Compound NameCID 167493991
PubChem CID167493991
Molecular FormulaC28H35N3O4S
Molecular Weight509.67 g/mol
Exact Mass509.23
IUPAC Name—
SMILESCS(=O)(=O)Nc1ccc2c(c1)C1(CCC3(CC3)CC1)CN2C(=O)c1ccnc([C@@H](O)C2CCCC2)c1
InChIInChI=1S/C28H35N3O4S/c1-36(34,35)30-21-6-7-24-22(17-21)28(13-11-27(9-10-27)12-14-28)18-31(24)26(33)20-8-15-29-23(16-20)25(32)19-4-2-3-5-19/h6-8,15-17,19,25,30,32H,2-5,9-14,18H2,1H3/t25-/m0/s1
InChIKeyCADOTQCNBWUGFM-VWLOTQADSA-N
XLogP4.93
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.67
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze CID 167493991 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 167493991?
The IUPAC name of CID 167493991 (CID 167493991) is not available.
What is the SMILES notation for CID 167493991?
The canonical SMILES for CID 167493991 is CS(=O)(=O)Nc1ccc2c(c1)C1(CCC3(CC3)CC1)CN2C(=O)c1ccnc([C@@H](O)C2CCCC2)c1.
What is the InChIKey of CID 167493991?
The InChIKey is CADOTQCNBWUGFM-VWLOTQADSA-N. The full InChI is InChI=1S/C28H35N3O4S/c1-36(34,35)30-21-6-7-24-22(17-21)28(13-11-27(9-10-27)12-14-28)18-31(24)26(33)20-8-15-29-23(16-20)25(32)19-4-2-3-5-19/h6-8,15-17,19,25,30,32H,2-5,9-14,18H2,1H3/t25-/m0/s1.
What are the key properties of CID 167493991?
CID 167493991 has a molecular weight of 509.67 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167493991 is sourced from PubChem (CID 167493991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).