N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]hexanamide

C19H21ClN4OS2 — CID 11958492

IUPACN-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]hexanamide
SMILESCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1
InChIInChI=1S/C19H21ClN4OS2/c1-3-4-5-6-16(25)24-19-21-12(2)17(27-19)15-11-26-18(23-15)22-14-9-7-13(20)8-10-14/h7-11H,3-6H2,1-2H3,(H,22,23)(H,21,24,25)
InChIKeyWBPYTLUIAMQXCF-UHFFFAOYSA-N
MW420.99 g/mol
LogP6.49
Rot. Bonds8

About N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]hexanamide

N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]hexanamide (PubChem CID 11958492) has the molecular formula C19H21ClN4OS2 and a molecular weight of 420.99 g/mol. Its IUPAC name is N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]hexanamide.

Molecular Properties

Compound NameN-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]hexanamide
PubChem CID11958492
Molecular FormulaC19H21ClN4OS2
Molecular Weight420.99 g/mol
Exact Mass420.08
IUPAC NameN-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]hexanamide
SMILESCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1
InChIInChI=1S/C19H21ClN4OS2/c1-3-4-5-6-16(25)24-19-21-12(2)17(27-19)15-11-26-18(23-15)22-14-9-7-13(20)8-10-14/h7-11H,3-6H2,1-2H3,(H,22,23)(H,21,24,25)
InChIKeyWBPYTLUIAMQXCF-UHFFFAOYSA-N
XLogP6.49
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.99
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]hexanamide?
The IUPAC name of N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]hexanamide (CID 11958492) is N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]hexanamide.
What is the SMILES notation for N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]hexanamide?
The canonical SMILES for N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]hexanamide is CCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1.
What is the InChIKey of N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]hexanamide?
The InChIKey is WBPYTLUIAMQXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4OS2/c1-3-4-5-6-16(25)24-19-21-12(2)17(27-19)15-11-26-18(23-15)22-14-9-7-13(20)8-10-14/h7-11H,3-6H2,1-2H3,(H,22,23)(H,21,24,25).
What are the key properties of N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]hexanamide?
N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]hexanamide has a molecular weight of 420.99 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]hexanamide is sourced from PubChem (CID 11958492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).