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

C19H23N3S — CID 59230776

IUPACN'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pentane-1,5-diamine
SMILESCc1ccc2nc(-c3ccc(NCCCCCN)cc3)sc2c1
InChIInChI=1S/C19H23N3S/c1-14-5-10-17-18(13-14)23-19(22-17)15-6-8-16(9-7-15)21-12-4-2-3-11-20/h5-10,13,21H,2-4,11-12,20H2,1H3
InChIKeyJIXDUQNNAWJCHZ-UHFFFAOYSA-N
MW325.48 g/mol
LogP4.81
Rot. Bonds7

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

N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pentane-1,5-diamine (PubChem CID 59230776) has the molecular formula C19H23N3S and a molecular weight of 325.48 g/mol. Its IUPAC name is N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pentane-1,5-diamine.

Molecular Properties

Compound NameN'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pentane-1,5-diamine
PubChem CID59230776
Molecular FormulaC19H23N3S
Molecular Weight325.48 g/mol
Exact Mass325.16
IUPAC NameN'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pentane-1,5-diamine
SMILESCc1ccc2nc(-c3ccc(NCCCCCN)cc3)sc2c1
InChIInChI=1S/C19H23N3S/c1-14-5-10-17-18(13-14)23-19(22-17)15-6-8-16(9-7-15)21-12-4-2-3-11-20/h5-10,13,21H,2-4,11-12,20H2,1H3
InChIKeyJIXDUQNNAWJCHZ-UHFFFAOYSA-N
XLogP4.81
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole
CID 25233596
N-(5-hydroxypentyl)-N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]oxamide
CID 108525845
[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
CID 82030663
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
but-1-ene;2,2-dimethyl-4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]butan-1-ol;ethane
CID 143398417
6-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 126550023
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
4-(6-methyl-1,3-benzothiazol-2-yl)-N-(propylsulfamoyl)aniline
CID 110620092
2-(4-methoxyphenyl)-6-methyl-1,3-benzothiazole
CID 12939261
N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]methanesulfonamide
CID 164804574
4-acetamido-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]butanamide
CID 35626405
1-(3-methoxypropyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]thiourea
CID 19687145

Frequently Asked Questions

What is the IUPAC name of N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pentane-1,5-diamine?
The IUPAC name of N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pentane-1,5-diamine (CID 59230776) is N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pentane-1,5-diamine.
What is the SMILES notation for N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pentane-1,5-diamine?
The canonical SMILES for N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pentane-1,5-diamine is Cc1ccc2nc(-c3ccc(NCCCCCN)cc3)sc2c1.
What is the InChIKey of N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pentane-1,5-diamine?
The InChIKey is JIXDUQNNAWJCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3S/c1-14-5-10-17-18(13-14)23-19(22-17)15-6-8-16(9-7-15)21-12-4-2-3-11-20/h5-10,13,21H,2-4,11-12,20H2,1H3.
What are the key properties of N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pentane-1,5-diamine?
N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pentane-1,5-diamine has a molecular weight of 325.48 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pentane-1,5-diamine is sourced from PubChem (CID 59230776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).