N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide

C22H27FN4O3S — CID 3205440

IUPACN'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccc(F)cc1)Nc1nccs1
InChIInChI=1S/C22H27FN4O3S/c23-17-8-6-16(7-9-17)14-27(15-20(29)25-18-4-2-1-3-5-18)21(30)11-10-19(28)26-22-24-12-13-31-22/h6-9,12-13,18H,1-5,10-11,14-15H2,(H,25,29)(H,24,26,28)
InChIKeyQSVCHAKSVHPTFS-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.48
Rot. Bonds9

About N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide

N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide (PubChem CID 3205440) has the molecular formula C22H27FN4O3S and a molecular weight of 446.55 g/mol. Its IUPAC name is N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide
PubChem CID3205440
Molecular FormulaC22H27FN4O3S
Molecular Weight446.55 g/mol
Exact Mass446.18
IUPAC NameN'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide
SMILESO=C(CCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccc(F)cc1)Nc1nccs1
InChIInChI=1S/C22H27FN4O3S/c23-17-8-6-16(7-9-17)14-27(15-20(29)25-18-4-2-1-3-5-18)21(30)11-10-19(28)26-22-24-12-13-31-22/h6-9,12-13,18H,1-5,10-11,14-15H2,(H,25,29)(H,24,26,28)
InChIKeyQSVCHAKSVHPTFS-UHFFFAOYSA-N
XLogP3.48
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide (CID 3205440) is N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide is O=C(CCC(=O)N(CC(=O)NC1CCCCC1)Cc1ccc(F)cc1)Nc1nccs1.
What is the InChIKey of N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
The InChIKey is QSVCHAKSVHPTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3S/c23-17-8-6-16(7-9-17)14-27(15-20(29)25-18-4-2-1-3-5-18)21(30)11-10-19(28)26-22-24-12-13-31-22/h6-9,12-13,18H,1-5,10-11,14-15H2,(H,25,29)(H,24,26,28).
What are the key properties of N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide?
N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide has a molecular weight of 446.55 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-[(4-fluorophenyl)methyl]-N-(1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3205440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).