2-[[2-[[(4-bromo-2-fluoro-5-methylphenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid

C21H25BrFN3O3S2 — CID 25011918

IUPAC2-[[2-[[(4-bromo-2-fluoro-5-methylphenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCc1cc(N(CC2CCCC2)C(=O)Nc2ncc(SC(C)(C)C(=O)O)s2)c(F)cc1Br
InChIInChI=1S/C21H25BrFN3O3S2/c1-12-8-16(15(23)9-14(12)22)26(11-13-6-4-5-7-13)20(29)25-19-24-10-17(30-19)31-21(2,3)18(27)28/h8-10,13H,4-7,11H2,1-3H3,(H,27,28)(H,24,25,29)
InChIKeyUEPSFSJMBKWTNZ-UHFFFAOYSA-N
MW530.49 g/mol
LogP6.54
Rot. Bonds7

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

2-[[2-[[(4-bromo-2-fluoro-5-methylphenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (PubChem CID 25011918) has the molecular formula C21H25BrFN3O3S2 and a molecular weight of 530.49 g/mol. Its IUPAC name is 2-[[2-[[(4-bromo-2-fluoro-5-methylphenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[(4-bromo-2-fluoro-5-methylphenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
PubChem CID25011918
Molecular FormulaC21H25BrFN3O3S2
Molecular Weight530.49 g/mol
Exact Mass529.05
IUPAC Name2-[[2-[[(4-bromo-2-fluoro-5-methylphenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid
SMILESCc1cc(N(CC2CCCC2)C(=O)Nc2ncc(SC(C)(C)C(=O)O)s2)c(F)cc1Br
InChIInChI=1S/C21H25BrFN3O3S2/c1-12-8-16(15(23)9-14(12)22)26(11-13-6-4-5-7-13)20(29)25-19-24-10-17(30-19)31-21(2,3)18(27)28/h8-10,13H,4-7,11H2,1-3H3,(H,27,28)(H,24,25,29)
InChIKeyUEPSFSJMBKWTNZ-UHFFFAOYSA-N
XLogP6.54
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.49
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(4-bromo-2-fluoro-5-methylphenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[[(4-bromo-2-fluoro-5-methylphenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid (CID 25011918) is 2-[[2-[[(4-bromo-2-fluoro-5-methylphenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[[(4-bromo-2-fluoro-5-methylphenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[[(4-bromo-2-fluoro-5-methylphenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is Cc1cc(N(CC2CCCC2)C(=O)Nc2ncc(SC(C)(C)C(=O)O)s2)c(F)cc1Br.
What is the InChIKey of 2-[[2-[[(4-bromo-2-fluoro-5-methylphenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
The InChIKey is UEPSFSJMBKWTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrFN3O3S2/c1-12-8-16(15(23)9-14(12)22)26(11-13-6-4-5-7-13)20(29)25-19-24-10-17(30-19)31-21(2,3)18(27)28/h8-10,13H,4-7,11H2,1-3H3,(H,27,28)(H,24,25,29).
What are the key properties of 2-[[2-[[(4-bromo-2-fluoro-5-methylphenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid?
2-[[2-[[(4-bromo-2-fluoro-5-methylphenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid has a molecular weight of 530.49 g/mol, XLogP of 6.54, 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-2-fluoro-5-methylphenyl)-(cyclopentylmethyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 25011918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).