N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-1,3-thiazole-2-carboxamide

C16H19FN4O2S — CID 45136988

IUPACN-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-1,3-thiazole-2-carboxamide
SMILESNc1cc(F)ccc1NC(=O)CCCCCNC(=O)c1nccs1
InChIInChI=1S/C16H19FN4O2S/c17-11-5-6-13(12(18)10-11)21-14(22)4-2-1-3-7-19-15(23)16-20-8-9-24-16/h5-6,8-10H,1-4,7,18H2,(H,19,23)(H,21,22)
InChIKeyNVLGGELOEPKOBR-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.79
Rot. Bonds8

About N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-1,3-thiazole-2-carboxamide

N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-1,3-thiazole-2-carboxamide (PubChem CID 45136988) has the molecular formula C16H19FN4O2S and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-1,3-thiazole-2-carboxamide
PubChem CID45136988
Molecular FormulaC16H19FN4O2S
Molecular Weight350.42 g/mol
Exact Mass350.12
IUPAC NameN-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-1,3-thiazole-2-carboxamide
SMILESNc1cc(F)ccc1NC(=O)CCCCCNC(=O)c1nccs1
InChIInChI=1S/C16H19FN4O2S/c17-11-5-6-13(12(18)10-11)21-14(22)4-2-1-3-7-19-15(23)16-20-8-9-24-16/h5-6,8-10H,1-4,7,18H2,(H,19,23)(H,21,22)
InChIKeyNVLGGELOEPKOBR-UHFFFAOYSA-N
XLogP2.79
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[6-(2-aminoanilino)-6-oxohexyl]-1,3-thiazole-2-carboxamide
CID 45137428
N-[6-(2-aminoanilino)-6-oxohexyl]-4-methyl-1,3-thiazole-2-carboxamide
CID 60207628
N-[6-(2-aminoanilino)-6-oxohexyl]-5-methyl-1,3-thiazole-2-carboxamide
CID 60207629
N-[6-(2-aminoanilino)-6-oxohexyl]-1,3-thiazole-4-carboxamide
CID 60207636
US9216962, Cfh508
CID 71469045
N-phenyl-3-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]propanamide
CID 42460383
N-[5-(2-aminoanilino)-5-oxopentyl]-5-cyclopropyl-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 127027506
N-[5-(2-aminoanilino)-5-oxopentyl]-5-methyl-1,3-thiazole-2-carboxamide
CID 45137897
US9216962, Cfh494
CID 71469044
N-[4-(3,3-dimethylbutanoylamino)phenyl]-1,3-thiazole-2-carboxamide
CID 51050121
1-[4-(2-Fluorophenyl)piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 56687365
N-(4-fluorophenyl)-2-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]acetamide
CID 71938132

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-1,3-thiazole-2-carboxamide (CID 45136988) is N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-1,3-thiazole-2-carboxamide is Nc1cc(F)ccc1NC(=O)CCCCCNC(=O)c1nccs1.
What is the InChIKey of N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-1,3-thiazole-2-carboxamide?
The InChIKey is NVLGGELOEPKOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2S/c17-11-5-6-13(12(18)10-11)21-14(22)4-2-1-3-7-19-15(23)16-20-8-9-24-16/h5-6,8-10H,1-4,7,18H2,(H,19,23)(H,21,22).
What are the key properties of N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-1,3-thiazole-2-carboxamide?
N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-1,3-thiazole-2-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-amino-4-fluoroanilino)-6-oxohexyl]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 45136988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).