N-(5-hydroxypentyl)-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide

C21H23N3O3S — CID 108525845

IUPACN-(5-hydroxypentyl)-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C(=O)NCCCCCO)cc3)sc2c1
InChIInChI=1S/C21H23N3O3S/c1-14-5-10-17-18(13-14)28-21(24-17)15-6-8-16(9-7-15)23-20(27)19(26)22-11-3-2-4-12-25/h5-10,13,25H,2-4,11-12H2,1H3,(H,22,26)(H,23,27)
InChIKeyFVJZIEWTFNCMNJ-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.49
Rot. Bonds7

About N-(5-hydroxypentyl)-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide

N-(5-hydroxypentyl)-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide (PubChem CID 108525845) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-(5-hydroxypentyl)-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide.

Molecular Properties

Compound NameN-(5-hydroxypentyl)-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
PubChem CID108525845
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-(5-hydroxypentyl)-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C(=O)NCCCCCO)cc3)sc2c1
InChIInChI=1S/C21H23N3O3S/c1-14-5-10-17-18(13-14)28-21(24-17)15-6-8-16(9-7-15)23-20(27)19(26)22-11-3-2-4-12-25/h5-10,13,25H,2-4,11-12H2,1H3,(H,22,26)(H,23,27)
InChIKeyFVJZIEWTFNCMNJ-UHFFFAOYSA-N
XLogP3.49
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-(5-hydroxypentyl)-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108521482
N'-(2,5-dimethylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108531006
N-(6-hydroxyhexyl)-N'-(4-methylphenyl)oxamide
CID 103917957
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
4-acetamido-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide
CID 35626405
N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N-(pyridin-2-ylmethyl)oxamide
CID 108518396
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea
CID 108881442
N'-(5-chloro-2-methylphenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108511841
1-(3-methoxypropyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
CID 19687145
1-(methoxymethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108893640
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoacetamide
CID 108522915

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxypentyl)-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide?
The IUPAC name of N-(5-hydroxypentyl)-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide (CID 108525845) is N-(5-hydroxypentyl)-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide.
What is the SMILES notation for N-(5-hydroxypentyl)-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide?
The canonical SMILES for N-(5-hydroxypentyl)-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide is Cc1ccc2nc(-c3ccc(NC(=O)C(=O)NCCCCCO)cc3)sc2c1.
What is the InChIKey of N-(5-hydroxypentyl)-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide?
The InChIKey is FVJZIEWTFNCMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14-5-10-17-18(13-14)28-21(24-17)15-6-8-16(9-7-15)23-20(27)19(26)22-11-3-2-4-12-25/h5-10,13,25H,2-4,11-12H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N-(5-hydroxypentyl)-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide?
N-(5-hydroxypentyl)-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide has a molecular weight of 397.50 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxypentyl)-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide is sourced from PubChem (CID 108525845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).