N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-[2-(methanesulfonamido)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C21H25FN6O5S2 — CID 87095156

IUPACN-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-[2-(methanesulfonamido)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)N(CCNS(C)(=O)=O)Cc1csc(NC(=O)NCc2cccc(F)c2)n1
InChIInChI=1S/C21H25FN6O5S2/c1-13-18(14(2)33-27-13)19(29)28(8-7-24-35(3,31)32)11-17-12-34-21(25-17)26-20(30)23-10-15-5-4-6-16(22)9-15/h4-6,9,12,24H,7-8,10-11H2,1-3H3,(H2,23,25,26,30)
InChIKeyRYSYQZDVAKZCLU-UHFFFAOYSA-N
MW524.60 g/mol
LogP2.40
Rot. Bonds10

About N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-[2-(methanesulfonamido)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-[2-(methanesulfonamido)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 87095156) has the molecular formula C21H25FN6O5S2 and a molecular weight of 524.60 g/mol. Its IUPAC name is N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-[2-(methanesulfonamido)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-[2-(methanesulfonamido)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID87095156
Molecular FormulaC21H25FN6O5S2
Molecular Weight524.60 g/mol
Exact Mass524.13
IUPAC NameN-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-[2-(methanesulfonamido)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)N(CCNS(C)(=O)=O)Cc1csc(NC(=O)NCc2cccc(F)c2)n1
InChIInChI=1S/C21H25FN6O5S2/c1-13-18(14(2)33-27-13)19(29)28(8-7-24-35(3,31)32)11-17-12-34-21(25-17)26-20(30)23-10-15-5-4-6-16(22)9-15/h4-6,9,12,24H,7-8,10-11H2,1-3H3,(H2,23,25,26,30)
InChIKeyRYSYQZDVAKZCLU-UHFFFAOYSA-N
XLogP2.40
TPSA146.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-aminoethyl)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 87095299
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylpyrazine-2-carboxamide
CID 25206964
N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1,2-oxazole-4-carboxamide
CID 25205329
1-[(3-fluorophenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]urea
CID 25205672
3,6-dichloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,5-dimethylpyridazine-4-carboxamide
CID 87095254
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide
CID 25206308
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,3-dimethylpyridine-2-carboxamide
CID 25206797
1-[(3-fluorophenyl)methyl]-3-[4-[[[3-(2-hydroxyethyl)-1,2-oxazol-4-yl]methyl-methylamino]methyl]-1,3-thiazol-2-yl]urea
CID 87755331
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcyclopentanecarboxamide
CID 87095190
1-[4-[(2,2-difluoroethylamino)methyl]-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea
CID 86661301
1-[4-(cyclopentylsulfonylmethyl)-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea
CID 25207114
thiadiazol-4-yl N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylcarbamate
CID 130221863

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-[2-(methanesulfonamido)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-[2-(methanesulfonamido)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 87095156) is N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-[2-(methanesulfonamido)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-[2-(methanesulfonamido)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-[2-(methanesulfonamido)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)N(CCNS(C)(=O)=O)Cc1csc(NC(=O)NCc2cccc(F)c2)n1.
What is the InChIKey of N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-[2-(methanesulfonamido)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is RYSYQZDVAKZCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O5S2/c1-13-18(14(2)33-27-13)19(29)28(8-7-24-35(3,31)32)11-17-12-34-21(25-17)26-20(30)23-10-15-5-4-6-16(22)9-15/h4-6,9,12,24H,7-8,10-11H2,1-3H3,(H2,23,25,26,30).
What are the key properties of N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-[2-(methanesulfonamido)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-[2-(methanesulfonamido)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 524.60 g/mol, XLogP of 2.40, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-[2-(methanesulfonamido)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 87095156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).