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

C17H17ClN4OS2 — CID 11958620

IUPACN-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1
InChIInChI=1S/C17H17ClN4OS2/c1-3-4-14(23)22-17-19-10(2)15(25-17)13-9-24-16(21-13)20-12-7-5-11(18)6-8-12/h5-9H,3-4H2,1-2H3,(H,20,21)(H,19,22,23)
InChIKeyBRGIAWZCHYDCLV-UHFFFAOYSA-N
MW392.94 g/mol
LogP5.71
Rot. Bonds6

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

N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]butanamide (PubChem CID 11958620) has the molecular formula C17H17ClN4OS2 and a molecular weight of 392.94 g/mol. Its IUPAC name is N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]butanamide
PubChem CID11958620
Molecular FormulaC17H17ClN4OS2
Molecular Weight392.94 g/mol
Exact Mass392.05
IUPAC NameN-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(Cl)cc3)n2)s1
InChIInChI=1S/C17H17ClN4OS2/c1-3-4-14(23)22-17-19-10(2)15(25-17)13-9-24-16(21-13)20-12-7-5-11(18)6-8-12/h5-9H,3-4H2,1-2H3,(H,20,21)(H,19,22,23)
InChIKeyBRGIAWZCHYDCLV-UHFFFAOYSA-N
XLogP5.71
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.94
LogP ≤ 55.71
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]butanamide?
The IUPAC name of N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]butanamide (CID 11958620) is N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]butanamide.
What is the SMILES notation for N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]butanamide?
The canonical SMILES for N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]butanamide is CCCC(=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]butanamide?
The InChIKey is BRGIAWZCHYDCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4OS2/c1-3-4-14(23)22-17-19-10(2)15(25-17)13-9-24-16(21-13)20-12-7-5-11(18)6-8-12/h5-9H,3-4H2,1-2H3,(H,20,21)(H,19,22,23).
What are the key properties of N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]butanamide?
N-[5-[2-(4-chloroanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]butanamide has a molecular weight of 392.94 g/mol, XLogP of 5.71, 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]butanamide is sourced from PubChem (CID 11958620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).