N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide

C27H36FN5O4S — CID 3712836

IUPACN-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide
SMILESCOCCN(CC(=O)Nc1nc(CC(=O)N2CCN(c3ccccc3F)CC2)cs1)C(=O)C1CCCCC1
InChIInChI=1S/C27H36FN5O4S/c1-37-16-15-33(26(36)20-7-3-2-4-8-20)18-24(34)30-27-29-21(19-38-27)17-25(35)32-13-11-31(12-14-32)23-10-6-5-9-22(23)28/h5-6,9-10,19-20H,2-4,7-8,11-18H2,1H3,(H,29,30,34)
InChIKeyYNETZCXGKYGPML-UHFFFAOYSA-N
MW545.68 g/mol
LogP3.17
Rot. Bonds10

About N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide

N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide (PubChem CID 3712836) has the molecular formula C27H36FN5O4S and a molecular weight of 545.68 g/mol. Its IUPAC name is N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide
PubChem CID3712836
Molecular FormulaC27H36FN5O4S
Molecular Weight545.68 g/mol
Exact Mass545.25
IUPAC NameN-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide
SMILESCOCCN(CC(=O)Nc1nc(CC(=O)N2CCN(c3ccccc3F)CC2)cs1)C(=O)C1CCCCC1
InChIInChI=1S/C27H36FN5O4S/c1-37-16-15-33(26(36)20-7-3-2-4-8-20)18-24(34)30-27-29-21(19-38-27)17-25(35)32-13-11-31(12-14-32)23-10-6-5-9-22(23)28/h5-6,9-10,19-20H,2-4,7-8,11-18H2,1H3,(H,29,30,34)
InChIKeyYNETZCXGKYGPML-UHFFFAOYSA-N
XLogP3.17
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide with MolForge

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Related Compounds

N-[2-[[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide
CID 3317540
4-chloro-N-cyclopropyl-N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 4250046
N-[2-[[4-[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide
CID 3335314
N-[2-[[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide
CID 1030697
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[2-(methylamino)-1,3-thiazol-4-yl]ethanone
CID 110386231
3,4-dichloro-N-[2-[[4-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 4147780
1-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)urea
CID 41158642
N-[2-[[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2,4-dichloro-N-(2-methoxyethyl)benzamide
CID 4616091
N-[2-[[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-fluoro-N-(2-methoxyethyl)benzamide
CID 4695222
N-[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-oxo-3H-pyridine-3-carboxamide
CID 73338863
N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide
CID 4689611
N-[2-[[4-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide
CID 3704565

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide?
The IUPAC name of N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide (CID 3712836) is N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide?
The canonical SMILES for N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide is COCCN(CC(=O)Nc1nc(CC(=O)N2CCN(c3ccccc3F)CC2)cs1)C(=O)C1CCCCC1.
What is the InChIKey of N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide?
The InChIKey is YNETZCXGKYGPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN5O4S/c1-37-16-15-33(26(36)20-7-3-2-4-8-20)18-24(34)30-27-29-21(19-38-27)17-25(35)32-13-11-31(12-14-32)23-10-6-5-9-22(23)28/h5-6,9-10,19-20H,2-4,7-8,11-18H2,1H3,(H,29,30,34).
What are the key properties of N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide?
N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide has a molecular weight of 545.68 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-(2-methoxyethyl)cyclohexanecarboxamide is sourced from PubChem (CID 3712836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).