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

C23H32N4O4S — CID 3153705

IUPACN'-[1-(cyclohexylamino)-2-methyl-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(Cc2cccs2)C(C)(C)C(=O)NC2CCCCC2)no1
InChIInChI=1S/C23H32N4O4S/c1-16-14-19(26-31-16)25-20(28)11-12-21(29)27(15-18-10-7-13-32-18)23(2,3)22(30)24-17-8-5-4-6-9-17/h7,10,13-14,17H,4-6,8-9,11-12,15H2,1-3H3,(H,24,30)(H,25,26,28)
InChIKeyLXPNPHHQYXUIAV-UHFFFAOYSA-N
MW460.60 g/mol
LogP4.02
Rot. Bonds9

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

N'-[1-(cyclohexylamino)-2-methyl-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide (PubChem CID 3153705) has the molecular formula C23H32N4O4S and a molecular weight of 460.60 g/mol. Its IUPAC name is N'-[1-(cyclohexylamino)-2-methyl-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide.

Molecular Properties

Compound NameN'-[1-(cyclohexylamino)-2-methyl-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide
PubChem CID3153705
Molecular FormulaC23H32N4O4S
Molecular Weight460.60 g/mol
Exact Mass460.21
IUPAC NameN'-[1-(cyclohexylamino)-2-methyl-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(Cc2cccs2)C(C)(C)C(=O)NC2CCCCC2)no1
InChIInChI=1S/C23H32N4O4S/c1-16-14-19(26-31-16)25-20(28)11-12-21(29)27(15-18-10-7-13-32-18)23(2,3)22(30)24-17-8-5-4-6-9-17/h7,10,13-14,17H,4-6,8-9,11-12,15H2,1-3H3,(H,24,30)(H,25,26,28)
InChIKeyLXPNPHHQYXUIAV-UHFFFAOYSA-N
XLogP4.02
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
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

Analyze N'-[1-(cyclohexylamino)-2-methyl-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide with MolForge

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Related Compounds

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
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-(1-Cyclohexylcarbamoyl-propyl)-N'-(5-methyl-isoxazol-3-yl)-N-thiophen-2-ylmethyl-succinamide
CID 3219124
N'-[2-(cyclopentylamino)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide
CID 3210781
N-Cyclopentylcarbamoylmethyl-N'-(5-methyl-isoxazol-3-yl)-N-phenyl-succinamide
CID 3210783
2-[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 24982387
N-(1-Cyclopentylcarbamoyl-ethyl)-N'-(5-methyl-isoxazol-3-yl)-N-phenyl-succinamide
CID 3221173
N-(5-methylisoxazol-3-yl)-2-(6-oxo-4-(thiophen-2-yl)pyrimidin-1(6H)-yl)acetamide
CID 49669745

Frequently Asked Questions

What is the IUPAC name of N'-[1-(cyclohexylamino)-2-methyl-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide?
The IUPAC name of N'-[1-(cyclohexylamino)-2-methyl-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide (CID 3153705) is N'-[1-(cyclohexylamino)-2-methyl-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide.
What is the SMILES notation for N'-[1-(cyclohexylamino)-2-methyl-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide?
The canonical SMILES for N'-[1-(cyclohexylamino)-2-methyl-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide is Cc1cc(NC(=O)CCC(=O)N(Cc2cccs2)C(C)(C)C(=O)NC2CCCCC2)no1.
What is the InChIKey of N'-[1-(cyclohexylamino)-2-methyl-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide?
The InChIKey is LXPNPHHQYXUIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4S/c1-16-14-19(26-31-16)25-20(28)11-12-21(29)27(15-18-10-7-13-32-18)23(2,3)22(30)24-17-8-5-4-6-9-17/h7,10,13-14,17H,4-6,8-9,11-12,15H2,1-3H3,(H,24,30)(H,25,26,28).
What are the key properties of N'-[1-(cyclohexylamino)-2-methyl-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide?
N'-[1-(cyclohexylamino)-2-methyl-1-oxopropan-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, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(cyclohexylamino)-2-methyl-1-oxopropan-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-(thiophen-2-ylmethyl)butanediamide is sourced from PubChem (CID 3153705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).