ethyl N-[4-carbamoyl-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamate

C21H20FN5O4S — CID 71620836

IUPACethyl N-[4-carbamoyl-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamate
SMILESCCOC(=O)Nc1snc(-c2ccc(NC(=O)Nc3cc(C)ccc3F)cc2)c1C(N)=O
InChIInChI=1S/C21H20FN5O4S/c1-3-31-21(30)26-19-16(18(23)28)17(27-32-19)12-5-7-13(8-6-12)24-20(29)25-15-10-11(2)4-9-14(15)22/h4-10H,3H2,1-2H3,(H2,23,28)(H,26,30)(H2,24,25,29)
InChIKeyYSQMNRXCQKUDFB-UHFFFAOYSA-N
MW457.49 g/mol
LogP4.57
Rot. Bonds6

About ethyl N-[4-carbamoyl-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamate

ethyl N-[4-carbamoyl-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamate (PubChem CID 71620836) has the molecular formula C21H20FN5O4S and a molecular weight of 457.49 g/mol. Its IUPAC name is ethyl N-[4-carbamoyl-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-carbamoyl-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamate
PubChem CID71620836
Molecular FormulaC21H20FN5O4S
Molecular Weight457.49 g/mol
Exact Mass457.12
IUPAC Nameethyl N-[4-carbamoyl-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamate
SMILESCCOC(=O)Nc1snc(-c2ccc(NC(=O)Nc3cc(C)ccc3F)cc2)c1C(N)=O
InChIInChI=1S/C21H20FN5O4S/c1-3-31-21(30)26-19-16(18(23)28)17(27-32-19)12-5-7-13(8-6-12)24-20(29)25-15-10-11(2)4-9-14(15)22/h4-10H,3H2,1-2H3,(H2,23,28)(H,26,30)(H2,24,25,29)
InChIKeyYSQMNRXCQKUDFB-UHFFFAOYSA-N
XLogP4.57
TPSA135.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze ethyl N-[4-carbamoyl-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamate with MolForge

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Related Compounds

1-(4-chlorophenyl)-3-(2-fluoro-5-methylphenyl)urea
CID 742689
ethyl N-[3-methyl-4-[(E)-C-methyl-N-(4-methylanilino)carbonimidoyl]-1,2-thiazol-5-yl]carbamate
CID 135817379
[6-amino-5-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-3-pyridinyl]boronic acid
CID 131735817
4-(4-fluorophenyl)-5-methyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxamide
CID 4075749
chloromethyl N-(2-fluoro-5-methylphenyl)carbamate
CID 164652670
1-(2-fluoro-5-methylphenyl)-3-[4-(1-hydroxyethyl)phenyl]urea
CID 61346848
1-[4-(4-amino-2-methylthieno[3,2-c]pyridin-3-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 18450937
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
2-hydroxyethyl N-(2-fluoro-5-methylphenyl)carbamate
CID 79346664
1-(2-fluoro-5-methylphenyl)-3-(3-methylphenyl)urea
CID 6467653
1-[4-(3-amino-1,2-dihydroimidazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 89467060
1-[4-(3-amino-7-fluoro-2,1-benzoxazol-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 69169305

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-carbamoyl-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamate?
The IUPAC name of ethyl N-[4-carbamoyl-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamate (CID 71620836) is ethyl N-[4-carbamoyl-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamate.
What is the SMILES notation for ethyl N-[4-carbamoyl-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamate?
The canonical SMILES for ethyl N-[4-carbamoyl-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamate is CCOC(=O)Nc1snc(-c2ccc(NC(=O)Nc3cc(C)ccc3F)cc2)c1C(N)=O.
What is the InChIKey of ethyl N-[4-carbamoyl-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamate?
The InChIKey is YSQMNRXCQKUDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O4S/c1-3-31-21(30)26-19-16(18(23)28)17(27-32-19)12-5-7-13(8-6-12)24-20(29)25-15-10-11(2)4-9-14(15)22/h4-10H,3H2,1-2H3,(H2,23,28)(H,26,30)(H2,24,25,29).
What are the key properties of ethyl N-[4-carbamoyl-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamate?
ethyl N-[4-carbamoyl-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamate has a molecular weight of 457.49 g/mol, XLogP of 4.57, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-carbamoyl-3-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]-1,2-thiazol-5-yl]carbamate is sourced from PubChem (CID 71620836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).