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

C23H30N4O4S — CID 3212293

IUPACN'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide
SMILESCOc1cccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)c1
InChIInChI=1S/C23H30N4O4S/c1-16-15-32-23(24-16)26-20(28)11-12-22(30)27(18-9-6-10-19(13-18)31-2)14-21(29)25-17-7-4-3-5-8-17/h6,9-10,13,15,17H,3-5,7-8,11-12,14H2,1-2H3,(H,25,29)(H,24,26,28)
InChIKeyDQIKIYIEAAMPGT-UHFFFAOYSA-N
MW458.58 g/mol
LogP3.66
Rot. Bonds9

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

N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide (PubChem CID 3212293) has the molecular formula C23H30N4O4S and a molecular weight of 458.58 g/mol. Its IUPAC name is N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide
PubChem CID3212293
Molecular FormulaC23H30N4O4S
Molecular Weight458.58 g/mol
Exact Mass458.20
IUPAC NameN'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide
SMILESCOc1cccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)c1
InChIInChI=1S/C23H30N4O4S/c1-16-15-32-23(24-16)26-20(28)11-12-22(30)27(18-9-6-10-19(13-18)31-2)14-21(29)25-17-7-4-3-5-8-17/h6,9-10,13,15,17H,3-5,7-8,11-12,14H2,1-2H3,(H,25,29)(H,24,26,28)
InChIKeyDQIKIYIEAAMPGT-UHFFFAOYSA-N
XLogP3.66
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide with MolForge

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Related Compounds

Ethyl 2-(2-{[(3-methoxyanilino)carbonyl]amino}-1,3-thiazol-4-yl)acetate
CID 2813997
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 6462201
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 662484
[2-(4-Methoxyanilino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 4519833
N-(4-methoxybenzyl)-1-({2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}carbonyl)piperidine-4-carboxamide
CID 1096818
N-Cyclopentylcarbamoylmethyl-N-(4-ethoxy-phenyl)-N'-thiazol-2-yl-succinamide
CID 3205396
N''-(3-methoxyphenyl)-N''-[2-oxo-2-(2-oxolanylmethylamino)ethyl]-N-(2-thiazolyl)butanediamide
CID 3205683
N-Cyclopentylcarbamoylmethyl-N-(3,4-dimethoxy-phenyl)-N'-(4-methyl-thiazol-2-yl)-succinamide
CID 3210657
N-[5-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]pent-4-enamide
CID 11958608
N-cyclopentyl-2-(2-(3-(2-methoxyphenyl)ureido)thiazol-4-yl)acetamide
CID 16801630
1-(2-Methoxyphenyl)-3-{4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl}urea
CID 16809322
1-(2-Methoxyphenyl)-3-(4-(2-(4-(2-methoxyphenyl)piperazin-1-yl)-2-oxoethyl)thiazol-2-yl)urea
CID 16809324

Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide?
The IUPAC name of N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide (CID 3212293) is N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide.
What is the SMILES notation for N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide?
The canonical SMILES for N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide is COc1cccc(N(CC(=O)NC2CCCCC2)C(=O)CCC(=O)Nc2nc(C)cs2)c1.
What is the InChIKey of N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide?
The InChIKey is DQIKIYIEAAMPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4S/c1-16-15-32-23(24-16)26-20(28)11-12-22(30)27(18-9-6-10-19(13-18)31-2)14-21(29)25-17-7-4-3-5-8-17/h6,9-10,13,15,17H,3-5,7-8,11-12,14H2,1-2H3,(H,25,29)(H,24,26,28).
What are the key properties of N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide?
N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide has a molecular weight of 458.58 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclohexylamino)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)butanediamide is sourced from PubChem (CID 3212293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).