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

C20H23FN6O3S — CID 87095299

IUPACN-(2-aminoethyl)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)N(CCN)Cc1csc(NC(=O)NCc2cccc(F)c2)n1
InChIInChI=1S/C20H23FN6O3S/c1-12-17(13(2)30-26-12)18(28)27(7-6-22)10-16-11-31-20(24-16)25-19(29)23-9-14-4-3-5-15(21)8-14/h3-5,8,11H,6-7,9-10,22H2,1-2H3,(H2,23,24,25,29)
InChIKeyYZCKBYMYGNZRAB-UHFFFAOYSA-N
MW446.51 g/mol
LogP2.81
Rot. Bonds8

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

N-(2-aminoethyl)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 87095299) has the molecular formula C20H23FN6O3S and a molecular weight of 446.51 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID87095299
Molecular FormulaC20H23FN6O3S
Molecular Weight446.51 g/mol
Exact Mass446.15
IUPAC NameN-(2-aminoethyl)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)N(CCN)Cc1csc(NC(=O)NCc2cccc(F)c2)n1
InChIInChI=1S/C20H23FN6O3S/c1-12-17(13(2)30-26-12)18(28)27(7-6-22)10-16-11-31-20(24-16)25-19(29)23-9-14-4-3-5-15(21)8-14/h3-5,8,11H,6-7,9-10,22H2,1-2H3,(H2,23,24,25,29)
InChIKeyYZCKBYMYGNZRAB-UHFFFAOYSA-N
XLogP2.81
TPSA126.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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,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
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide
CID 25206308
1-[4-[(2,2-difluoroethylamino)methyl]-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea
CID 86661301
1-[(3-fluorophenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]urea
CID 25205672
N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methyl-2-oxo-3H-1,3-benzoxazole-6-carboxamide
CID 87095207
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-aminoethyl)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-(2-aminoethyl)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 87095299) is N-(2-aminoethyl)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)N(CCN)Cc1csc(NC(=O)NCc2cccc(F)c2)n1.
What is the InChIKey of N-(2-aminoethyl)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is YZCKBYMYGNZRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O3S/c1-12-17(13(2)30-26-12)18(28)27(7-6-22)10-16-11-31-20(24-16)25-19(29)23-9-14-4-3-5-15(21)8-14/h3-5,8,11H,6-7,9-10,22H2,1-2H3,(H2,23,24,25,29).
What are the key properties of N-(2-aminoethyl)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-(2-aminoethyl)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 446.51 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 87095299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).