7-[[[5-(3-hydroxypentan-3-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-4-phenylquinoline-2-carbonitrile

C24H23N5OS — CID 16665693

IUPAC7-[[[5-(3-hydroxypentan-3-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-4-phenylquinoline-2-carbonitrile
SMILESCCC(O)(CC)c1nnc(NCc2ccc3c(-c4ccccc4)cc(C#N)nc3c2)s1
InChIInChI=1S/C24H23N5OS/c1-3-24(30,4-2)22-28-29-23(31-22)26-15-16-10-11-19-20(17-8-6-5-7-9-17)13-18(14-25)27-21(19)12-16/h5-13,30H,3-4,15H2,1-2H3,(H,26,29)
InChIKeyPJXJSYFTKIBEFA-UHFFFAOYSA-N
MW429.55 g/mol
LogP5.24
Rot. Bonds7

About 7-[[[5-(3-hydroxypentan-3-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-4-phenylquinoline-2-carbonitrile

7-[[[5-(3-hydroxypentan-3-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-4-phenylquinoline-2-carbonitrile (PubChem CID 16665693) has the molecular formula C24H23N5OS and a molecular weight of 429.55 g/mol. Its IUPAC name is 7-[[[5-(3-hydroxypentan-3-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-4-phenylquinoline-2-carbonitrile.

Molecular Properties

Compound Name7-[[[5-(3-hydroxypentan-3-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-4-phenylquinoline-2-carbonitrile
PubChem CID16665693
Molecular FormulaC24H23N5OS
Molecular Weight429.55 g/mol
Exact Mass429.16
IUPAC Name7-[[[5-(3-hydroxypentan-3-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-4-phenylquinoline-2-carbonitrile
SMILESCCC(O)(CC)c1nnc(NCc2ccc3c(-c4ccccc4)cc(C#N)nc3c2)s1
InChIInChI=1S/C24H23N5OS/c1-3-24(30,4-2)22-28-29-23(31-22)26-15-16-10-11-19-20(17-8-6-5-7-9-17)13-18(14-25)27-21(19)12-16/h5-13,30H,3-4,15H2,1-2H3,(H,26,29)
InChIKeyPJXJSYFTKIBEFA-UHFFFAOYSA-N
XLogP5.24
TPSA94.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[[5-(3-hydroxypentan-3-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-4-phenylquinoline-2-carbonitrile?
The IUPAC name of 7-[[[5-(3-hydroxypentan-3-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-4-phenylquinoline-2-carbonitrile (CID 16665693) is 7-[[[5-(3-hydroxypentan-3-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-4-phenylquinoline-2-carbonitrile.
What is the SMILES notation for 7-[[[5-(3-hydroxypentan-3-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-4-phenylquinoline-2-carbonitrile?
The canonical SMILES for 7-[[[5-(3-hydroxypentan-3-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-4-phenylquinoline-2-carbonitrile is CCC(O)(CC)c1nnc(NCc2ccc3c(-c4ccccc4)cc(C#N)nc3c2)s1.
What is the InChIKey of 7-[[[5-(3-hydroxypentan-3-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-4-phenylquinoline-2-carbonitrile?
The InChIKey is PJXJSYFTKIBEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5OS/c1-3-24(30,4-2)22-28-29-23(31-22)26-15-16-10-11-19-20(17-8-6-5-7-9-17)13-18(14-25)27-21(19)12-16/h5-13,30H,3-4,15H2,1-2H3,(H,26,29).
What are the key properties of 7-[[[5-(3-hydroxypentan-3-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-4-phenylquinoline-2-carbonitrile?
7-[[[5-(3-hydroxypentan-3-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-4-phenylquinoline-2-carbonitrile has a molecular weight of 429.55 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[[5-(3-hydroxypentan-3-yl)-1,3,4-thiadiazol-2-yl]amino]methyl]-4-phenylquinoline-2-carbonitrile is sourced from PubChem (CID 16665693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).