CID 95794123

C25H29N3O2S — CID 95794123

IUPAC—
SMILESCOc1ccc2c(c1)N[C@]1(COC3(CCN(Cc4ccc(C)s4)CC3)C1)c1cccn1-2
InChIInChI=1S/C25H29N3O2S/c1-18-5-7-20(31-18)15-27-12-9-24(10-13-27)16-25(17-30-24)23-4-3-11-28(23)22-8-6-19(29-2)14-21(22)26-25/h3-8,11,14,26H,9-10,12-13,15-17H2,1-2H3/t25-/m1/s1
InChIKeyAFLMLYHICJSJNX-RUZDIDTESA-N
MW435.59 g/mol
LogP4.93
Rot. Bonds3

About CID 95794123

CID 95794123 (PubChem CID 95794123) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol.

Molecular Properties

Compound NameCID 95794123
PubChem CID95794123
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name—
SMILESCOc1ccc2c(c1)N[C@]1(COC3(CCN(Cc4ccc(C)s4)CC3)C1)c1cccn1-2
InChIInChI=1S/C25H29N3O2S/c1-18-5-7-20(31-18)15-27-12-9-24(10-13-27)16-25(17-30-24)23-4-3-11-28(23)22-8-6-19(29-2)14-21(22)26-25/h3-8,11,14,26H,9-10,12-13,15-17H2,1-2H3/t25-/m1/s1
InChIKeyAFLMLYHICJSJNX-RUZDIDTESA-N
XLogP4.93
TPSA38.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 95794123?
The IUPAC name of CID 95794123 (CID 95794123) is not available.
What is the SMILES notation for CID 95794123?
The canonical SMILES for CID 95794123 is COc1ccc2c(c1)N[C@]1(COC3(CCN(Cc4ccc(C)s4)CC3)C1)c1cccn1-2.
What is the InChIKey of CID 95794123?
The InChIKey is AFLMLYHICJSJNX-RUZDIDTESA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-18-5-7-20(31-18)15-27-12-9-24(10-13-27)16-25(17-30-24)23-4-3-11-28(23)22-8-6-19(29-2)14-21(22)26-25/h3-8,11,14,26H,9-10,12-13,15-17H2,1-2H3/t25-/m1/s1.
What are the key properties of CID 95794123?
CID 95794123 has a molecular weight of 435.59 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 95794123 is sourced from PubChem (CID 95794123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).