4-(4-benzhydrylpiperazin-1-yl)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-oxobutanamide

C30H29FN4O2S — CID 167889770

IUPAC4-(4-benzhydrylpiperazin-1-yl)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1nc(-c2cccc(F)c2)cs1
InChIInChI=1S/C30H29FN4O2S/c31-25-13-7-12-24(20-25)26-21-38-30(32-26)33-27(36)14-15-28(37)34-16-18-35(19-17-34)29(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,20-21,29H,14-19H2,(H,32,33,36)
InChIKeyVFGKNQUELHPCFC-UHFFFAOYSA-N
MW528.65 g/mol
LogP5.60
Rot. Bonds8

About 4-(4-benzhydrylpiperazin-1-yl)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-oxobutanamide

4-(4-benzhydrylpiperazin-1-yl)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-oxobutanamide (PubChem CID 167889770) has the molecular formula C30H29FN4O2S and a molecular weight of 528.65 g/mol. Its IUPAC name is 4-(4-benzhydrylpiperazin-1-yl)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-benzhydrylpiperazin-1-yl)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-oxobutanamide
PubChem CID167889770
Molecular FormulaC30H29FN4O2S
Molecular Weight528.65 g/mol
Exact Mass528.20
IUPAC Name4-(4-benzhydrylpiperazin-1-yl)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1nc(-c2cccc(F)c2)cs1
InChIInChI=1S/C30H29FN4O2S/c31-25-13-7-12-24(20-25)26-21-38-30(32-26)33-27(36)14-15-28(37)34-16-18-35(19-17-34)29(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,20-21,29H,14-19H2,(H,32,33,36)
InChIKeyVFGKNQUELHPCFC-UHFFFAOYSA-N
XLogP5.60
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-oxobutanamide?
The IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-oxobutanamide (CID 167889770) is 4-(4-benzhydrylpiperazin-1-yl)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-oxobutanamide.
What is the SMILES notation for 4-(4-benzhydrylpiperazin-1-yl)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-oxobutanamide?
The canonical SMILES for 4-(4-benzhydrylpiperazin-1-yl)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-oxobutanamide is O=C(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1nc(-c2cccc(F)c2)cs1.
What is the InChIKey of 4-(4-benzhydrylpiperazin-1-yl)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-oxobutanamide?
The InChIKey is VFGKNQUELHPCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O2S/c31-25-13-7-12-24(20-25)26-21-38-30(32-26)33-27(36)14-15-28(37)34-16-18-35(19-17-34)29(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-13,20-21,29H,14-19H2,(H,32,33,36).
What are the key properties of 4-(4-benzhydrylpiperazin-1-yl)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-oxobutanamide?
4-(4-benzhydrylpiperazin-1-yl)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-oxobutanamide has a molecular weight of 528.65 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydrylpiperazin-1-yl)-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-oxobutanamide is sourced from PubChem (CID 167889770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).