CID 110212554

C23H24ClN3OS — CID 110212554

IUPAC—
SMILESClc1ccc2c(c1)NC1(COC3(CCN(Cc4cccs4)CC3)C1)c1cccn1-2
InChIInChI=1S/C23H24ClN3OS/c24-17-5-6-20-19(13-17)25-23(21-4-1-9-27(20)21)15-22(28-16-23)7-10-26(11-8-22)14-18-3-2-12-29-18/h1-6,9,12-13,25H,7-8,10-11,14-16H2
InChIKeyVADDEGHRPPTJLJ-UHFFFAOYSA-N
MW425.99 g/mol
LogP5.27
Rot. Bonds2

About CID 110212554

CID 110212554 (PubChem CID 110212554) has the molecular formula C23H24ClN3OS and a molecular weight of 425.99 g/mol.

Molecular Properties

Compound NameCID 110212554
PubChem CID110212554
Molecular FormulaC23H24ClN3OS
Molecular Weight425.99 g/mol
Exact Mass425.13
IUPAC Name—
SMILESClc1ccc2c(c1)NC1(COC3(CCN(Cc4cccs4)CC3)C1)c1cccn1-2
InChIInChI=1S/C23H24ClN3OS/c24-17-5-6-20-19(13-17)25-23(21-4-1-9-27(20)21)15-22(28-16-23)7-10-26(11-8-22)14-18-3-2-12-29-18/h1-6,9,12-13,25H,7-8,10-11,14-16H2
InChIKeyVADDEGHRPPTJLJ-UHFFFAOYSA-N
XLogP5.27
TPSA29.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.99
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CID 110212554?
The IUPAC name of CID 110212554 (CID 110212554) is not available.
What is the SMILES notation for CID 110212554?
The canonical SMILES for CID 110212554 is Clc1ccc2c(c1)NC1(COC3(CCN(Cc4cccs4)CC3)C1)c1cccn1-2.
What is the InChIKey of CID 110212554?
The InChIKey is VADDEGHRPPTJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3OS/c24-17-5-6-20-19(13-17)25-23(21-4-1-9-27(20)21)15-22(28-16-23)7-10-26(11-8-22)14-18-3-2-12-29-18/h1-6,9,12-13,25H,7-8,10-11,14-16H2.
What are the key properties of CID 110212554?
CID 110212554 has a molecular weight of 425.99 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 110212554 is sourced from PubChem (CID 110212554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).