N'-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]heptanediamide

C18H23N3O2S — CID 171617300

IUPACN'-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]heptanediamide
SMILESCc1cccc(-c2csc(CNC(=O)CCCCCC(N)=O)n2)c1
InChIInChI=1S/C18H23N3O2S/c1-13-6-5-7-14(10-13)15-12-24-18(21-15)11-20-17(23)9-4-2-3-8-16(19)22/h5-7,10,12H,2-4,8-9,11H2,1H3,(H2,19,22)(H,20,23)
InChIKeyBWJBIACYDMGBII-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.17
Rot. Bonds9

About N'-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]heptanediamide

N'-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]heptanediamide (PubChem CID 171617300) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is N'-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]heptanediamide.

Molecular Properties

Compound NameN'-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]heptanediamide
PubChem CID171617300
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC NameN'-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]heptanediamide
SMILESCc1cccc(-c2csc(CNC(=O)CCCCCC(N)=O)n2)c1
InChIInChI=1S/C18H23N3O2S/c1-13-6-5-7-14(10-13)15-12-24-18(21-15)11-20-17(23)9-4-2-3-8-16(19)22/h5-7,10,12H,2-4,8-9,11H2,1H3,(H2,19,22)(H,20,23)
InChIKeyBWJBIACYDMGBII-UHFFFAOYSA-N
XLogP3.17
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of N'-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]heptanediamide?
The IUPAC name of N'-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]heptanediamide (CID 171617300) is N'-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]heptanediamide.
What is the SMILES notation for N'-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]heptanediamide?
The canonical SMILES for N'-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]heptanediamide is Cc1cccc(-c2csc(CNC(=O)CCCCCC(N)=O)n2)c1.
What is the InChIKey of N'-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]heptanediamide?
The InChIKey is BWJBIACYDMGBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-13-6-5-7-14(10-13)15-12-24-18(21-15)11-20-17(23)9-4-2-3-8-16(19)22/h5-7,10,12H,2-4,8-9,11H2,1H3,(H2,19,22)(H,20,23).
What are the key properties of N'-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]heptanediamide?
N'-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]heptanediamide has a molecular weight of 345.47 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(3-methylphenyl)-1,3-thiazol-2-yl]methyl]heptanediamide is sourced from PubChem (CID 171617300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).