N'-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide

C23H32N4O4S — CID 3219124

IUPACN'-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)CCC(=O)Nc1cc(C)on1
InChIInChI=1S/C23H32N4O4S/c1-3-19(23(30)24-17-8-5-4-6-9-17)27(15-18-10-7-13-32-18)22(29)12-11-21(28)25-20-14-16(2)31-26-20/h7,10,13-14,17,19H,3-6,8-9,11-12,15H2,1-2H3,(H,24,30)(H,25,26,28)
InChIKeyPCTWWHGTGGNPIA-UHFFFAOYSA-N
MW460.60 g/mol
LogP4.02
Rot. Bonds10

About N'-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide

N'-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide (PubChem CID 3219124) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is N'-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide.

Molecular Properties

Compound NameN'-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide
PubChem CID3219124
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC NameN'-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)CCC(=O)Nc1cc(C)on1
InChIInChI=1S/C23H32N4O4S/c1-3-19(23(30)24-17-8-5-4-6-9-17)27(15-18-10-7-13-32-18)22(29)12-11-21(28)25-20-14-16(2)31-26-20/h7,10,13-14,17,19H,3-6,8-9,11-12,15H2,1-2H3,(H,24,30)(H,25,26,28)
InChIKeyPCTWWHGTGGNPIA-UHFFFAOYSA-N
XLogP4.02
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-Methyl-3-isoxazolyl)-4-[(5E)-4-oxo-5-(2-thienylmethylene)-2-thioxo-1,3-thiazolidin-3-YL]butanamide
CID 1632275
N-(5-methyl-3-isoxazolyl)-2-(2-thienyl)acetamide
CID 717599
N-(Cyclopentylcarbamoyl-thiophen-2-yl-methyl)-N'-(5-methyl-isoxazol-3-yl)-N-phenyl-succinamide
CID 645511
Pentanedioic acid (5-methyl-isoxazol-3-yl)-amide (thiophen-2-ylmethyl)-amide
CID 652358
N-(5-Methyl-isoxazol-3-yl)-4-(4-oxo-5-thiophen-2-ylmethylene-2-thioxo-thiazolidin-3-yl)-butyramide
CID 1632274
Pentanedioic acid (cyclohexylcarbamoyl-thiophen-2-yl-methyl)-phenyl-amide (5-methyl-isoxazol-3-yl)-amide
CID 3153683
N-(Cyclohexylcarbamoyl-thiophen-2-yl-methyl)-N'-(5-methyl-isoxazol-3-yl)-N-phenyl-succinamide
CID 3206376
N-(Cyclopentylcarbamoyl-thiophen-2-yl-methyl)-N'-(5-methyl-isoxazol-3-yl)-N-p-tolyl-succinamide
CID 3210696
N-(Cyclopentylcarbamoyl-phenyl-methyl)-N'-(5-methyl-isoxazol-3-yl)-N-thiophen-2-ylmethyl-succinamide
CID 3210705
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 7117102
N-(1-Cyclohexylcarbamoyl-1-methyl-ethyl)-N'-(5-methyl-isoxazol-3-yl)-N-thiophen-2-ylmethyl-succinamide
CID 3153705
N''-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-3-isoxazolyl)-N''-(thiophen-2-ylmethyl)butanediamide
CID 3210781

Frequently Asked Questions

What is the IUPAC name of N'-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide?
The IUPAC name of N'-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide (CID 3219124) is N'-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide.
What is the SMILES notation for N'-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide?
The canonical SMILES for N'-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide is CCC(C(=O)NC1CCCCC1)N(Cc1cccs1)C(=O)CCC(=O)Nc1cc(C)on1.
What is the InChIKey of N'-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide?
The InChIKey is PCTWWHGTGGNPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-3-19(23(30)24-17-8-5-4-6-9-17)27(15-18-10-7-13-32-18)22(29)12-11-21(28)25-20-14-16(2)31-26-20/h7,10,13-14,17,19H,3-6,8-9,11-12,15H2,1-2H3,(H,24,30)(H,25,26,28).
What are the key properties of N'-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide?
N'-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide has a molecular weight of 460.60 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(cyclohexylamino)-1-oxobutan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide is sourced from PubChem (CID 3219124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).