N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide

C21H22F6N4O3S — CID 4278377

IUPACN-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide
SMILESCc1csc(NC(=O)CN(CCN2CCOCC2)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H22F6N4O3S/c1-13-12-35-19(28-13)29-17(32)11-31(3-2-30-4-6-34-7-5-30)18(33)14-8-15(20(22,23)24)10-16(9-14)21(25,26)27/h8-10,12H,2-7,11H2,1H3,(H,28,29,32)
InChIKeyPOHFKURRZGHHPW-UHFFFAOYSA-N
MW524.49 g/mol
LogP3.90
Rot. Bonds7

About N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide

N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide (PubChem CID 4278377) has the molecular formula C21H22F6N4O3S and a molecular weight of 524.49 g/mol. Its IUPAC name is N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide
PubChem CID4278377
Molecular FormulaC21H22F6N4O3S
Molecular Weight524.49 g/mol
Exact Mass524.13
IUPAC NameN-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide
SMILESCc1csc(NC(=O)CN(CCN2CCOCC2)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H22F6N4O3S/c1-13-12-35-19(28-13)29-17(32)11-31(3-2-30-4-6-34-7-5-30)18(33)14-8-15(20(22,23)24)10-16(9-14)21(25,26)27/h8-10,12H,2-7,11H2,1H3,(H,28,29,32)
InChIKeyPOHFKURRZGHHPW-UHFFFAOYSA-N
XLogP3.90
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
CID 5112886
2-fluoro-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 4152384
N-(4-methyl-1,3-thiazol-2-yl)-3-morpholin-4-ylpropanamide
CID 100975758
N-[3-(dimethylamino)propyl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 3450802
N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)benzamide
CID 5226570
4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 4158385
N-(3-morpholin-4-ylpropyl)-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 3287314
N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide
CID 5016753
N-(2-methoxyethyl)-N-[2-[[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 3273597
4-ethyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42770301
N-(4-methyl-1,3-thiazol-2-yl)-2-[oxolan-2-ylmethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 5003462
2-[acetyl(2-morpholin-4-ylethyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 113160713

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide (CID 4278377) is N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide is Cc1csc(NC(=O)CN(CCN2CCOCC2)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is POHFKURRZGHHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N4O3S/c1-13-12-35-19(28-13)29-17(32)11-31(3-2-30-4-6-34-7-5-30)18(33)14-8-15(20(22,23)24)10-16(9-14)21(25,26)27/h8-10,12H,2-7,11H2,1H3,(H,28,29,32).
What are the key properties of N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide?
N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 524.49 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 4278377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).