[1-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-1,3-thiazol-2-yl]-2,2-dimethylpropyl]carbamic acid

C19H19BrN4O5S — CID 67187122

IUPAC[1-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-1,3-thiazol-2-yl]-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)c1nc(C(=O)Nc2c(C(N)=O)oc3ccc(Br)cc23)cs1
InChIInChI=1S/C19H19BrN4O5S/c1-19(2,3)14(24-18(27)28)17-22-10(7-30-17)16(26)23-12-9-6-8(20)4-5-11(9)29-13(12)15(21)25/h4-7,14,24H,1-3H3,(H2,21,25)(H,23,26)(H,27,28)
InChIKeyOOPVTTFEIHPLAF-UHFFFAOYSA-N
MW495.36 g/mol
LogP4.36
Rot. Bonds5

About [1-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-1,3-thiazol-2-yl]-2,2-dimethylpropyl]carbamic acid

[1-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-1,3-thiazol-2-yl]-2,2-dimethylpropyl]carbamic acid (PubChem CID 67187122) has the molecular formula C19H19BrN4O5S and a molecular weight of 495.36 g/mol. Its IUPAC name is [1-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-1,3-thiazol-2-yl]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-1,3-thiazol-2-yl]-2,2-dimethylpropyl]carbamic acid
PubChem CID67187122
Molecular FormulaC19H19BrN4O5S
Molecular Weight495.36 g/mol
Exact Mass494.03
IUPAC Name[1-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-1,3-thiazol-2-yl]-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)c1nc(C(=O)Nc2c(C(N)=O)oc3ccc(Br)cc23)cs1
InChIInChI=1S/C19H19BrN4O5S/c1-19(2,3)14(24-18(27)28)17-22-10(7-30-17)16(26)23-12-9-6-8(20)4-5-11(9)29-13(12)15(21)25/h4-7,14,24H,1-3H3,(H2,21,25)(H,23,26)(H,27,28)
InChIKeyOOPVTTFEIHPLAF-UHFFFAOYSA-N
XLogP4.36
TPSA147.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.36
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-1,3-thiazol-2-yl]-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of [1-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-1,3-thiazol-2-yl]-2,2-dimethylpropyl]carbamic acid (CID 67187122) is [1-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-1,3-thiazol-2-yl]-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for [1-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-1,3-thiazol-2-yl]-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for [1-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-1,3-thiazol-2-yl]-2,2-dimethylpropyl]carbamic acid is CC(C)(C)C(NC(=O)O)c1nc(C(=O)Nc2c(C(N)=O)oc3ccc(Br)cc23)cs1.
What is the InChIKey of [1-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-1,3-thiazol-2-yl]-2,2-dimethylpropyl]carbamic acid?
The InChIKey is OOPVTTFEIHPLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O5S/c1-19(2,3)14(24-18(27)28)17-22-10(7-30-17)16(26)23-12-9-6-8(20)4-5-11(9)29-13(12)15(21)25/h4-7,14,24H,1-3H3,(H2,21,25)(H,23,26)(H,27,28).
What are the key properties of [1-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-1,3-thiazol-2-yl]-2,2-dimethylpropyl]carbamic acid?
[1-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-1,3-thiazol-2-yl]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 495.36 g/mol, XLogP of 4.36, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(5-bromo-2-carbamoyl-1-benzofuran-3-yl)carbamoyl]-1,3-thiazol-2-yl]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 67187122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).