3-[2-[[4-[benzyl(cyclohexyl)amino]phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propanamide

C25H30N5OS+ — CID 6455073

IUPAC3-[2-[[4-[benzyl(cyclohexyl)amino]phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propanamide
SMILESNC(=O)CC[n+]1ccsc1/N=N/c1ccc(N(Cc2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C25H29N5OS/c26-24(31)15-16-29-17-18-32-25(29)28-27-21-11-13-23(14-12-21)30(22-9-5-2-6-10-22)19-20-7-3-1-4-8-20/h1,3-4,7-8,11-14,17-18,22H,2,5-6,9-10,15-16,19H2,(H-,26,31)/p+1
InChIKeyMNIUZBYTYXCMME-UHFFFAOYSA-O
MW448.62 g/mol
LogP5.67
Rot. Bonds9

About 3-[2-[[4-[benzyl(cyclohexyl)amino]phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propanamide

3-[2-[[4-[benzyl(cyclohexyl)amino]phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propanamide (PubChem CID 6455073) has the molecular formula C25H30N5OS+ and a molecular weight of 448.62 g/mol. Its IUPAC name is 3-[2-[[4-[benzyl(cyclohexyl)amino]phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propanamide.

Molecular Properties

Compound Name3-[2-[[4-[benzyl(cyclohexyl)amino]phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propanamide
PubChem CID6455073
Molecular FormulaC25H30N5OS+
Molecular Weight448.62 g/mol
Exact Mass448.22
IUPAC Name3-[2-[[4-[benzyl(cyclohexyl)amino]phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propanamide
SMILESNC(=O)CC[n+]1ccsc1/N=N/c1ccc(N(Cc2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C25H29N5OS/c26-24(31)15-16-29-17-18-32-25(29)28-27-21-11-13-23(14-12-21)30(22-9-5-2-6-10-22)19-20-7-3-1-4-8-20/h1,3-4,7-8,11-14,17-18,22H,2,5-6,9-10,15-16,19H2,(H-,26,31)/p+1
InChIKeyMNIUZBYTYXCMME-UHFFFAOYSA-O
XLogP5.67
TPSA74.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.62
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[benzyl(cyclohexyl)amino]phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propanamide?
The IUPAC name of 3-[2-[[4-[benzyl(cyclohexyl)amino]phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propanamide (CID 6455073) is 3-[2-[[4-[benzyl(cyclohexyl)amino]phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propanamide.
What is the SMILES notation for 3-[2-[[4-[benzyl(cyclohexyl)amino]phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propanamide?
The canonical SMILES for 3-[2-[[4-[benzyl(cyclohexyl)amino]phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propanamide is NC(=O)CC[n+]1ccsc1/N=N/c1ccc(N(Cc2ccccc2)C2CCCCC2)cc1.
What is the InChIKey of 3-[2-[[4-[benzyl(cyclohexyl)amino]phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propanamide?
The InChIKey is MNIUZBYTYXCMME-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H29N5OS/c26-24(31)15-16-29-17-18-32-25(29)28-27-21-11-13-23(14-12-21)30(22-9-5-2-6-10-22)19-20-7-3-1-4-8-20/h1,3-4,7-8,11-14,17-18,22H,2,5-6,9-10,15-16,19H2,(H-,26,31)/p+1.
What are the key properties of 3-[2-[[4-[benzyl(cyclohexyl)amino]phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propanamide?
3-[2-[[4-[benzyl(cyclohexyl)amino]phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propanamide has a molecular weight of 448.62 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[benzyl(cyclohexyl)amino]phenyl]diazenyl]-1,3-thiazol-3-ium-3-yl]propanamide is sourced from PubChem (CID 6455073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).