CID 167493827

C28H35N3O4S — CID 167493827

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-/m1/s1
InChIKeyCADOTQCNBWUGFM-RUZDIDTESA-N
MW509.67 g/mol
LogP4.93
Rot. Bonds5

About CID 167493827

CID 167493827 (PubChem CID 167493827) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol.

Molecular Properties

Compound NameCID 167493827
PubChem CID167493827
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-/m1/s1
InChIKeyCADOTQCNBWUGFM-RUZDIDTESA-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

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Frequently Asked Questions

What is the IUPAC name of CID 167493827?
The IUPAC name of CID 167493827 (CID 167493827) is not available.
What is the SMILES notation for CID 167493827?
The canonical SMILES for CID 167493827 is CS(=O)(=O)Nc1ccc2c(c1)C1(CCC3(CC3)CC1)CN2C(=O)c1ccnc([C@H](O)C2CCCC2)c1.
What is the InChIKey of CID 167493827?
The InChIKey is CADOTQCNBWUGFM-RUZDIDTESA-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-/m1/s1.
What are the key properties of CID 167493827?
CID 167493827 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 167493827 is sourced from PubChem (CID 167493827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).