3-[4-(diethylcarbamoyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide

C27H32FN5O2S — CID 10164473

IUPAC3-[4-(diethylcarbamoyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide
SMILESCCN(CC)C(=O)c1ccc(N(c2cc(C(N)=O)ccc2F)C2CCN(Cc3nccs3)CC2)cc1
InChIInChI=1S/C27H32FN5O2S/c1-3-32(4-2)27(35)19-5-8-21(9-6-19)33(24-17-20(26(29)34)7-10-23(24)28)22-11-14-31(15-12-22)18-25-30-13-16-36-25/h5-10,13,16-17,22H,3-4,11-12,14-15,18H2,1-2H3,(H2,29,34)
InChIKeyNRIPFNPQBFHSMX-UHFFFAOYSA-N
MW509.65 g/mol
LogP4.67
Rot. Bonds9

About 3-[4-(diethylcarbamoyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide

3-[4-(diethylcarbamoyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide (PubChem CID 10164473) has the molecular formula C27H32FN5O2S and a molecular weight of 509.65 g/mol. Its IUPAC name is 3-[4-(diethylcarbamoyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[4-(diethylcarbamoyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide
PubChem CID10164473
Molecular FormulaC27H32FN5O2S
Molecular Weight509.65 g/mol
Exact Mass509.23
IUPAC Name3-[4-(diethylcarbamoyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide
SMILESCCN(CC)C(=O)c1ccc(N(c2cc(C(N)=O)ccc2F)C2CCN(Cc3nccs3)CC2)cc1
InChIInChI=1S/C27H32FN5O2S/c1-3-32(4-2)27(35)19-5-8-21(9-6-19)33(24-17-20(26(29)34)7-10-23(24)28)22-11-14-31(15-12-22)18-25-30-13-16-36-25/h5-10,13,16-17,22H,3-4,11-12,14-15,18H2,1-2H3,(H2,29,34)
InChIKeyNRIPFNPQBFHSMX-UHFFFAOYSA-N
XLogP4.67
TPSA82.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-(diethylcarbamoyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylcarbamoyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide?
The IUPAC name of 3-[4-(diethylcarbamoyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide (CID 10164473) is 3-[4-(diethylcarbamoyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide.
What is the SMILES notation for 3-[4-(diethylcarbamoyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide?
The canonical SMILES for 3-[4-(diethylcarbamoyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide is CCN(CC)C(=O)c1ccc(N(c2cc(C(N)=O)ccc2F)C2CCN(Cc3nccs3)CC2)cc1.
What is the InChIKey of 3-[4-(diethylcarbamoyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide?
The InChIKey is NRIPFNPQBFHSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O2S/c1-3-32(4-2)27(35)19-5-8-21(9-6-19)33(24-17-20(26(29)34)7-10-23(24)28)22-11-14-31(15-12-22)18-25-30-13-16-36-25/h5-10,13,16-17,22H,3-4,11-12,14-15,18H2,1-2H3,(H2,29,34).
What are the key properties of 3-[4-(diethylcarbamoyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide?
3-[4-(diethylcarbamoyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide has a molecular weight of 509.65 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylcarbamoyl)-N-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]anilino]-4-fluorobenzamide is sourced from PubChem (CID 10164473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).