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

C18H19ClN4OS2 — CID 11958617

IUPACN-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1
InChIInChI=1S/C18H19ClN4OS2/c1-4-10(2)16(24)23-18-20-11(3)15(26-18)14-9-25-17(22-14)21-13-7-5-12(19)6-8-13/h5-10H,4H2,1-3H3,(H,21,22)(H,20,23,24)
InChIKeyOKPAFAPNAXUWDH-UHFFFAOYSA-N
MW406.96 g/mol
LogP5.96
Rot. Bonds6

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

N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylbutanamide (PubChem CID 11958617) has the molecular formula C18H19ClN4OS2 and a molecular weight of 406.96 g/mol. Its IUPAC name is N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylbutanamide
PubChem CID11958617
Molecular FormulaC18H19ClN4OS2
Molecular Weight406.96 g/mol
Exact Mass406.07
IUPAC NameN-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1
InChIInChI=1S/C18H19ClN4OS2/c1-4-10(2)16(24)23-18-20-11(3)15(26-18)14-9-25-17(22-14)21-13-7-5-12(19)6-8-13/h5-10H,4H2,1-3H3,(H,21,22)(H,20,23,24)
InChIKeyOKPAFAPNAXUWDH-UHFFFAOYSA-N
XLogP5.96
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.96
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-2-methylbutanamide?
The IUPAC name of N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylbutanamide (CID 11958617) is N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylbutanamide.
What is the SMILES notation for N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylbutanamide?
The canonical SMILES for N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylbutanamide is CCC(C)C(=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]-2-methylbutanamide?
The InChIKey is OKPAFAPNAXUWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4OS2/c1-4-10(2)16(24)23-18-20-11(3)15(26-18)14-9-25-17(22-14)21-13-7-5-12(19)6-8-13/h5-10H,4H2,1-3H3,(H,21,22)(H,20,23,24).
What are the key properties of N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylbutanamide?
N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]-2-methylbutanamide has a molecular weight of 406.96 g/mol, XLogP of 5.96, 6 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]-2-methylbutanamide is sourced from PubChem (CID 11958617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).