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

C21H23Cl2N5O3S — CID 25205329

IUPACN-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)N(Cc1csc(NC(=O)NCc2ccc(Cl)c(Cl)c2)n1)C(C)C
InChIInChI=1S/C21H23Cl2N5O3S/c1-11(2)28(19(29)18-12(3)27-31-13(18)4)9-15-10-32-21(25-15)26-20(30)24-8-14-5-6-16(22)17(23)7-14/h5-7,10-11H,8-9H2,1-4H3,(H2,24,25,26,30)
InChIKeyPTWKXVDMIAPYRC-UHFFFAOYSA-N
MW496.42 g/mol
LogP5.43
Rot. Bonds7

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

N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1,2-oxazole-4-carboxamide (PubChem CID 25205329) has the molecular formula C21H23Cl2N5O3S and a molecular weight of 496.42 g/mol. Its IUPAC name is N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1,2-oxazole-4-carboxamide
PubChem CID25205329
Molecular FormulaC21H23Cl2N5O3S
Molecular Weight496.42 g/mol
Exact Mass495.09
IUPAC NameN-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)N(Cc1csc(NC(=O)NCc2ccc(Cl)c(Cl)c2)n1)C(C)C
InChIInChI=1S/C21H23Cl2N5O3S/c1-11(2)28(19(29)18-12(3)27-31-13(18)4)9-15-10-32-21(25-15)26-20(30)24-8-14-5-6-16(22)17(23)7-14/h5-7,10-11H,8-9H2,1-4H3,(H2,24,25,26,30)
InChIKeyPTWKXVDMIAPYRC-UHFFFAOYSA-N
XLogP5.43
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.42
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1,2-oxazole-4-carboxamide with MolForge

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Related Compounds

N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 91212756
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]urea
CID 25051873
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-[2-(methanesulfonamido)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 87095156
N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide
CID 87095364
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]urea
CID 25051530
1-[(3,4-dichlorophenyl)methyl]-3-[4-[2-(dimethylamino)ethoxymethyl]-1,3-thiazol-2-yl]urea
CID 87726708
1-[(3,4-dichlorophenyl)methyl]-3-[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]urea;hydrochloride
CID 87736854
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(3-hydroxy-2-methyl-5H-1,2-oxazol-2-ium-2-yl)methyl]-1,3-thiazol-2-yl]urea
CID 87171934
phenyl N-[4-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)-methylamino]methyl]-1,3-thiazol-2-yl]carbamate
CID 58055074
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(4-hydroxy-1,2-oxazolidin-2-yl)methyl]-1,3-thiazol-2-yl]urea
CID 25052048
3,6-dichloro-N-[[2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-N,5-dimethylpyridazine-4-carboxamide
CID 87095254

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1,2-oxazole-4-carboxamide?
The IUPAC name of 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) is N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)N(Cc1csc(NC(=O)NCc2ccc(Cl)c(Cl)c2)n1)C(C)C.
What is the InChIKey of N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1,2-oxazole-4-carboxamide?
The InChIKey is PTWKXVDMIAPYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N5O3S/c1-11(2)28(19(29)18-12(3)27-31-13(18)4)9-15-10-32-21(25-15)26-20(30)24-8-14-5-6-16(22)17(23)7-14/h5-7,10-11H,8-9H2,1-4H3,(H2,24,25,26,30).
What are the key properties of N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1,2-oxazole-4-carboxamide?
N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1,2-oxazole-4-carboxamide has a molecular weight of 496.42 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3,4-dichlorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]methyl]-3,5-dimethyl-N-propan-2-yl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 25205329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).