N-[4-[3-amino-4-[2-hydroxyethyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]-N'-hydroxyoctanediamide

C20H29N5O4S — CID 53320680

IUPACN-[4-[3-amino-4-[2-hydroxyethyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]-N'-hydroxyoctanediamide
SMILESCN(CCO)c1ccc(-c2csc(NC(=O)CCCCCCC(=O)NO)n2)cc1N
InChIInChI=1S/C20H29N5O4S/c1-25(10-11-26)17-9-8-14(12-15(17)21)16-13-30-20(22-16)23-18(27)6-4-2-3-5-7-19(28)24-29/h8-9,12-13,26,29H,2-7,10-11,21H2,1H3,(H,24,28)(H,22,23,27)
InChIKeyZEWWAMKZGPYNMI-UHFFFAOYSA-N
MW435.55 g/mol
LogP2.61
Rot. Bonds12

About N-[4-[3-amino-4-[2-hydroxyethyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]-N'-hydroxyoctanediamide

N-[4-[3-amino-4-[2-hydroxyethyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]-N'-hydroxyoctanediamide (PubChem CID 53320680) has the molecular formula C20H29N5O4S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-[4-[3-amino-4-[2-hydroxyethyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]-N'-hydroxyoctanediamide.

Molecular Properties

Compound NameN-[4-[3-amino-4-[2-hydroxyethyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]-N'-hydroxyoctanediamide
PubChem CID53320680
Molecular FormulaC20H29N5O4S
Molecular Weight435.55 g/mol
Exact Mass435.19
IUPAC NameN-[4-[3-amino-4-[2-hydroxyethyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]-N'-hydroxyoctanediamide
SMILESCN(CCO)c1ccc(-c2csc(NC(=O)CCCCCCC(=O)NO)n2)cc1N
InChIInChI=1S/C20H29N5O4S/c1-25(10-11-26)17-9-8-14(12-15(17)21)16-13-30-20(22-16)23-18(27)6-4-2-3-5-7-19(28)24-29/h8-9,12-13,26,29H,2-7,10-11,21H2,1H3,(H,24,28)(H,22,23,27)
InChIKeyZEWWAMKZGPYNMI-UHFFFAOYSA-N
XLogP2.61
TPSA140.81 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-amino-4-[2-hydroxyethyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]-N'-hydroxyoctanediamide?
The IUPAC name of N-[4-[3-amino-4-[2-hydroxyethyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]-N'-hydroxyoctanediamide (CID 53320680) is N-[4-[3-amino-4-[2-hydroxyethyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[4-[3-amino-4-[2-hydroxyethyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[4-[3-amino-4-[2-hydroxyethyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]-N'-hydroxyoctanediamide is CN(CCO)c1ccc(-c2csc(NC(=O)CCCCCCC(=O)NO)n2)cc1N.
What is the InChIKey of N-[4-[3-amino-4-[2-hydroxyethyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]-N'-hydroxyoctanediamide?
The InChIKey is ZEWWAMKZGPYNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O4S/c1-25(10-11-26)17-9-8-14(12-15(17)21)16-13-30-20(22-16)23-18(27)6-4-2-3-5-7-19(28)24-29/h8-9,12-13,26,29H,2-7,10-11,21H2,1H3,(H,24,28)(H,22,23,27).
What are the key properties of N-[4-[3-amino-4-[2-hydroxyethyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]-N'-hydroxyoctanediamide?
N-[4-[3-amino-4-[2-hydroxyethyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]-N'-hydroxyoctanediamide has a molecular weight of 435.55 g/mol, XLogP of 2.61, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-amino-4-[2-hydroxyethyl(methyl)amino]phenyl]-1,3-thiazol-2-yl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 53320680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).