CID 167493535

C28H35N3O2S — CID 167493535

IUPAC—
SMILESCSNc1ccc2c(c1)C1(CCC3(CC3)CC1)CN2C(=O)c1cccc([C@H](O)C2CCCC2)n1
InChIInChI=1S/C28H35N3O2S/c1-34-30-20-9-10-24-21(17-20)28(15-13-27(11-12-27)14-16-28)18-31(24)26(33)23-8-4-7-22(29-23)25(32)19-5-2-3-6-19/h4,7-10,17,19,25,30,32H,2-3,5-6,11-16,18H2,1H3/t25-/m1/s1
InChIKeyDYRNTIQZSVDSQK-RUZDIDTESA-N
MW477.67 g/mol
LogP6.25
Rot. Bonds5

About CID 167493535

CID 167493535 (PubChem CID 167493535) has the molecular formula C28H35N3O2S and a molecular weight of 477.67 g/mol.

Molecular Properties

Compound NameCID 167493535
PubChem CID167493535
Molecular FormulaC28H35N3O2S
Molecular Weight477.67 g/mol
Exact Mass477.24
IUPAC Name—
SMILESCSNc1ccc2c(c1)C1(CCC3(CC3)CC1)CN2C(=O)c1cccc([C@H](O)C2CCCC2)n1
InChIInChI=1S/C28H35N3O2S/c1-34-30-20-9-10-24-21(17-20)28(15-13-27(11-12-27)14-16-28)18-31(24)26(33)23-8-4-7-22(29-23)25(32)19-5-2-3-6-19/h4,7-10,17,19,25,30,32H,2-3,5-6,11-16,18H2,1H3/t25-/m1/s1
InChIKeyDYRNTIQZSVDSQK-RUZDIDTESA-N
XLogP6.25
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 167493535?
The IUPAC name of CID 167493535 (CID 167493535) is not available.
What is the SMILES notation for CID 167493535?
The canonical SMILES for CID 167493535 is CSNc1ccc2c(c1)C1(CCC3(CC3)CC1)CN2C(=O)c1cccc([C@H](O)C2CCCC2)n1.
What is the InChIKey of CID 167493535?
The InChIKey is DYRNTIQZSVDSQK-RUZDIDTESA-N. The full InChI is InChI=1S/C28H35N3O2S/c1-34-30-20-9-10-24-21(17-20)28(15-13-27(11-12-27)14-16-28)18-31(24)26(33)23-8-4-7-22(29-23)25(32)19-5-2-3-6-19/h4,7-10,17,19,25,30,32H,2-3,5-6,11-16,18H2,1H3/t25-/m1/s1.
What are the key properties of CID 167493535?
CID 167493535 has a molecular weight of 477.67 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167493535 is sourced from PubChem (CID 167493535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).