2-[[2-[[(4-bromo-3-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

C18H19BrFN3O3S2 — CID 25013870

IUPAC2-[[2-[[(4-bromo-3-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1cnc(NC(=O)N(CC2CCCC2)c2ccc(Br)c(F)c2)s1
InChIInChI=1S/C18H19BrFN3O3S2/c19-13-6-5-12(7-14(13)20)23(9-11-3-1-2-4-11)18(26)22-17-21-8-16(28-17)27-10-15(24)25/h5-8,11H,1-4,9-10H2,(H,24,25)(H,21,22,26)
InChIKeyKBKFTHBVTGSCDP-UHFFFAOYSA-N
MW488.40 g/mol
LogP5.45
Rot. Bonds7

About 2-[[2-[[(4-bromo-3-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

2-[[2-[[(4-bromo-3-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (PubChem CID 25013870) has the molecular formula C18H19BrFN3O3S2 and a molecular weight of 488.40 g/mol. Its IUPAC name is 2-[[2-[[(4-bromo-3-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(4-bromo-3-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
PubChem CID25013870
Molecular FormulaC18H19BrFN3O3S2
Molecular Weight488.40 g/mol
Exact Mass487.00
IUPAC Name2-[[2-[[(4-bromo-3-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1cnc(NC(=O)N(CC2CCCC2)c2ccc(Br)c(F)c2)s1
InChIInChI=1S/C18H19BrFN3O3S2/c19-13-6-5-12(7-14(13)20)23(9-11-3-1-2-4-11)18(26)22-17-21-8-16(28-17)27-10-15(24)25/h5-8,11H,1-4,9-10H2,(H,24,25)(H,21,22,26)
InChIKeyKBKFTHBVTGSCDP-UHFFFAOYSA-N
XLogP5.45
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.40
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[[(4-bromo-3-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

3-[[2-[[[4-bromo-3-(trifluoromethoxy)phenyl]-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 87149939
3-[[2-[[(4-bromo-2-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 87150004
1-(4-chloro-2-fluorophenyl)-1-(cyclopentylmethyl)-3-(5-ethylsulfanyl-1,3-thiazol-2-yl)urea;formic acid
CID 143719856
2-[[2-[[1,3-benzothiazol-6-yl(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 25014429
3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 87149980
3-[[2-[[cyclopentylmethyl(1H-indazol-5-yl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 25013051
ethyl 2-[[2-[[cyclopentylmethyl-[3-(ethylcarbamoyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetate
CID 86629914
N-[3-[cyclopentylmethyl-[(5-ethylsulfanyl-1,3-thiazol-2-yl)carbamoyl]amino]-2,6-difluorophenyl]acetamide
CID 143719872
3-[[2-[[cyclopentylmethyl-(3-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
CID 87150353
3-[[2-[[cyclopentylmethyl-[2-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 59145089
3-[[2-[[cyclopentylmethyl-(2-fluoro-4-methylsulfonylphenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid
CID 59145137
2-[[2-[[cyclohexyl-[3-(3,4-difluorophenoxy)propyl]carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 88892682

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(4-bromo-3-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-[[(4-bromo-3-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (CID 25013870) is 2-[[2-[[(4-bromo-3-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-[[(4-bromo-3-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-[[(4-bromo-3-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is O=C(O)CSc1cnc(NC(=O)N(CC2CCCC2)c2ccc(Br)c(F)c2)s1.
What is the InChIKey of 2-[[2-[[(4-bromo-3-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is KBKFTHBVTGSCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN3O3S2/c19-13-6-5-12(7-14(13)20)23(9-11-3-1-2-4-11)18(26)22-17-21-8-16(28-17)27-10-15(24)25/h5-8,11H,1-4,9-10H2,(H,24,25)(H,21,22,26).
What are the key properties of 2-[[2-[[(4-bromo-3-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
2-[[2-[[(4-bromo-3-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 488.40 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(4-bromo-3-fluorophenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 25013870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).