N-[5-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide

C21H25ClN4OS2 — CID 11958621

IUPACN-[5-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide
SMILESCCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3C)n2)s1
InChIInChI=1S/C21H25ClN4OS2/c1-4-5-6-7-8-18(27)26-21-23-14(3)19(29-21)17-12-28-20(25-17)24-16-11-15(22)10-9-13(16)2/h9-12H,4-8H2,1-3H3,(H,24,25)(H,23,26,27)
InChIKeySUJPMPMXQFHKGP-UHFFFAOYSA-N
MW449.05 g/mol
LogP7.19
Rot. Bonds9

About N-[5-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide

N-[5-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide (PubChem CID 11958621) has the molecular formula C21H25ClN4OS2 and a molecular weight of 449.05 g/mol. Its IUPAC name is N-[5-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide.

Molecular Properties

Compound NameN-[5-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide
PubChem CID11958621
Molecular FormulaC21H25ClN4OS2
Molecular Weight449.05 g/mol
Exact Mass448.12
IUPAC NameN-[5-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide
SMILESCCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3C)n2)s1
InChIInChI=1S/C21H25ClN4OS2/c1-4-5-6-7-8-18(27)26-21-23-14(3)19(29-21)17-12-28-20(25-17)24-16-11-15(22)10-9-13(16)2/h9-12H,4-8H2,1-3H3,(H,24,25)(H,23,26,27)
InChIKeySUJPMPMXQFHKGP-UHFFFAOYSA-N
XLogP7.19
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.05
LogP ≤ 57.19
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-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide?
The IUPAC name of N-[5-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide (CID 11958621) is N-[5-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide.
What is the SMILES notation for N-[5-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide?
The canonical SMILES for N-[5-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide is CCCCCCC(=O)Nc1nc(C)c(-c2csc(Nc3cc(Cl)ccc3C)n2)s1.
What is the InChIKey of N-[5-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide?
The InChIKey is SUJPMPMXQFHKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4OS2/c1-4-5-6-7-8-18(27)26-21-23-14(3)19(29-21)17-12-28-20(25-17)24-16-11-15(22)10-9-13(16)2/h9-12H,4-8H2,1-3H3,(H,24,25)(H,23,26,27).
What are the key properties of N-[5-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide?
N-[5-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide has a molecular weight of 449.05 g/mol, XLogP of 7.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(5-chloro-2-methylanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]heptanamide is sourced from PubChem (CID 11958621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).