4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide

C23H23ClFN5O4S — CID 167436474

IUPAC4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(C(=O)c2sc(N(c3ccc(Cl)c(F)c3)C(C)C(N)=O)nc2N)cc1
InChIInChI=1S/C23H23ClFN5O4S/c1-12(21(27)32)30(15-7-8-16(24)17(25)11-15)23-29-20(26)19(35-23)18(31)13-3-5-14(6-4-13)22(33)28-9-10-34-2/h3-8,11-12H,9-10,26H2,1-2H3,(H2,27,32)(H,28,33)
InChIKeyZFNFCFVLJPYKMC-UHFFFAOYSA-N
MW519.99 g/mol
LogP3.14
Rot. Bonds10

About 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide

4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide (PubChem CID 167436474) has the molecular formula C23H23ClFN5O4S and a molecular weight of 519.99 g/mol. Its IUPAC name is 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide
PubChem CID167436474
Molecular FormulaC23H23ClFN5O4S
Molecular Weight519.99 g/mol
Exact Mass519.11
IUPAC Name4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1ccc(C(=O)c2sc(N(c3ccc(Cl)c(F)c3)C(C)C(N)=O)nc2N)cc1
InChIInChI=1S/C23H23ClFN5O4S/c1-12(21(27)32)30(15-7-8-16(24)17(25)11-15)23-29-20(26)19(35-23)18(31)13-3-5-14(6-4-13)22(33)28-9-10-34-2/h3-8,11-12H,9-10,26H2,1-2H3,(H2,27,32)(H,28,33)
InChIKeyZFNFCFVLJPYKMC-UHFFFAOYSA-N
XLogP3.14
TPSA140.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.99
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide (CID 167436474) is 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1ccc(C(=O)c2sc(N(c3ccc(Cl)c(F)c3)C(C)C(N)=O)nc2N)cc1.
What is the InChIKey of 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide?
The InChIKey is ZFNFCFVLJPYKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O4S/c1-12(21(27)32)30(15-7-8-16(24)17(25)11-15)23-29-20(26)19(35-23)18(31)13-3-5-14(6-4-13)22(33)28-9-10-34-2/h3-8,11-12H,9-10,26H2,1-2H3,(H2,27,32)(H,28,33).
What are the key properties of 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide?
4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 519.99 g/mol, XLogP of 3.14, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-2-(N-(1-amino-1-oxopropan-2-yl)-4-chloro-3-fluoroanilino)-1,3-thiazole-5-carbonyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 167436474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).