tert-butyl N-[5-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate

C17H19ClFN3O3S — CID 89009805

IUPACtert-butyl N-[5-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate
SMILESCc1nc(NC(=O)OC(C)(C)C)sc1C(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C17H19ClFN3O3S/c1-9-13(26-15(21-9)22-16(24)25-17(2,3)4)14(23)20-8-10-5-6-11(19)7-12(10)18/h5-7H,8H2,1-4H3,(H,20,23)(H,21,22,24)
InChIKeyXWXDOLVGVPZMOO-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.52
Rot. Bonds4

About tert-butyl N-[5-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate

tert-butyl N-[5-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate (PubChem CID 89009805) has the molecular formula C17H19ClFN3O3S and a molecular weight of 399.88 g/mol. Its IUPAC name is tert-butyl N-[5-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate
PubChem CID89009805
Molecular FormulaC17H19ClFN3O3S
Molecular Weight399.88 g/mol
Exact Mass399.08
IUPAC Nametert-butyl N-[5-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate
SMILESCc1nc(NC(=O)OC(C)(C)C)sc1C(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C17H19ClFN3O3S/c1-9-13(26-15(21-9)22-16(24)25-17(2,3)4)14(23)20-8-10-5-6-11(19)7-12(10)18/h5-7H,8H2,1-4H3,(H,20,23)(H,21,22,24)
InChIKeyXWXDOLVGVPZMOO-UHFFFAOYSA-N
XLogP4.52
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[5-[(2-chloro-5-methylphenyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate
CID 130442324
tert-butyl N-[4-methyl-5-[(2-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]carbamate
CID 11290976
tert-butyl N-[5-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate
CID 21137696
tert-butyl N-(5-fluoro-4-methyl-1,3-thiazol-2-yl)carbamate
CID 45117835
2-amino-N-[(4-fluoro-2-methylphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 91971342
2-amino-N-[(2-chloro-4-fluorophenyl)methyl]-4-cyclopropyl-1,3-thiazole-5-carboxamide
CID 89009802
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
ethyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17278379
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-fluorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897737
N-[(2-chlorophenyl)methyl]-4-methyl-2-(2-phenylethylamino)-1,3-thiazole-5-carboxamide
CID 53365403
2-[(4-chlorophenyl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897590
tert-butyl N-[2-[(2,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]carbamate
CID 123215656

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate (CID 89009805) is tert-butyl N-[5-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate is Cc1nc(NC(=O)OC(C)(C)C)sc1C(=O)NCc1ccc(F)cc1Cl.
What is the InChIKey of tert-butyl N-[5-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate?
The InChIKey is XWXDOLVGVPZMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O3S/c1-9-13(26-15(21-9)22-16(24)25-17(2,3)4)14(23)20-8-10-5-6-11(19)7-12(10)18/h5-7H,8H2,1-4H3,(H,20,23)(H,21,22,24).
What are the key properties of tert-butyl N-[5-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[5-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate has a molecular weight of 399.88 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2-chloro-4-fluorophenyl)methylcarbamoyl]-4-methyl-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 89009805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).