N-[3-[2-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]benzamide

C28H30FN5OS — CID 139014682

IUPACN-[3-[2-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]benzamide
SMILESCCN1CCN(c2ccc(-c3nc(-c4cc(C)n(NC(=O)c5ccccc5)c4C)cs3)cc2F)CC1
InChIInChI=1S/C28H30FN5OS/c1-4-32-12-14-33(15-13-32)26-11-10-22(17-24(26)29)28-30-25(18-36-28)23-16-19(2)34(20(23)3)31-27(35)21-8-6-5-7-9-21/h5-11,16-18H,4,12-15H2,1-3H3,(H,31,35)
InChIKeyHKLNLIVGDATPEF-UHFFFAOYSA-N
MW503.65 g/mol
LogP5.56
Rot. Bonds6

About N-[3-[2-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]benzamide

N-[3-[2-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]benzamide (PubChem CID 139014682) has the molecular formula C28H30FN5OS and a molecular weight of 503.65 g/mol. Its IUPAC name is N-[3-[2-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]benzamide.

Molecular Properties

Compound NameN-[3-[2-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]benzamide
PubChem CID139014682
Molecular FormulaC28H30FN5OS
Molecular Weight503.65 g/mol
Exact Mass503.22
IUPAC NameN-[3-[2-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]benzamide
SMILESCCN1CCN(c2ccc(-c3nc(-c4cc(C)n(NC(=O)c5ccccc5)c4C)cs3)cc2F)CC1
InChIInChI=1S/C28H30FN5OS/c1-4-32-12-14-33(15-13-32)26-11-10-22(17-24(26)29)28-30-25(18-36-28)23-16-19(2)34(20(23)3)31-27(35)21-8-6-5-7-9-21/h5-11,16-18H,4,12-15H2,1-3H3,(H,31,35)
InChIKeyHKLNLIVGDATPEF-UHFFFAOYSA-N
XLogP5.56
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]benzamide?
The IUPAC name of N-[3-[2-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]benzamide (CID 139014682) is N-[3-[2-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]benzamide.
What is the SMILES notation for N-[3-[2-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]benzamide?
The canonical SMILES for N-[3-[2-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]benzamide is CCN1CCN(c2ccc(-c3nc(-c4cc(C)n(NC(=O)c5ccccc5)c4C)cs3)cc2F)CC1.
What is the InChIKey of N-[3-[2-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]benzamide?
The InChIKey is HKLNLIVGDATPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5OS/c1-4-32-12-14-33(15-13-32)26-11-10-22(17-24(26)29)28-30-25(18-36-28)23-16-19(2)34(20(23)3)31-27(35)21-8-6-5-7-9-21/h5-11,16-18H,4,12-15H2,1-3H3,(H,31,35).
What are the key properties of N-[3-[2-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]benzamide?
N-[3-[2-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]benzamide has a molecular weight of 503.65 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-1,3-thiazol-4-yl]-2,5-dimethylpyrrol-1-yl]benzamide is sourced from PubChem (CID 139014682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).