2-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonylamino]acetic acid

C18H20F2N4O5S2 — CID 67050124

IUPAC2-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonylamino]acetic acid
SMILESCN(C(=O)N(c1ccc(F)c(F)c1)C1CCCC1)c1ncc(S(=O)(=O)NCC(=O)O)s1
InChIInChI=1S/C18H20F2N4O5S2/c1-23(17-21-10-16(30-17)31(28,29)22-9-15(25)26)18(27)24(11-4-2-3-5-11)12-6-7-13(19)14(20)8-12/h6-8,10-11,22H,2-5,9H2,1H3,(H,25,26)
InChIKeyMVIXPGMEFYRHKW-UHFFFAOYSA-N
MW474.51 g/mol
LogP2.79
Rot. Bonds7

About 2-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonylamino]acetic acid

2-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonylamino]acetic acid (PubChem CID 67050124) has the molecular formula C18H20F2N4O5S2 and a molecular weight of 474.51 g/mol. Its IUPAC name is 2-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonylamino]acetic acid
PubChem CID67050124
Molecular FormulaC18H20F2N4O5S2
Molecular Weight474.51 g/mol
Exact Mass474.08
IUPAC Name2-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonylamino]acetic acid
SMILESCN(C(=O)N(c1ccc(F)c(F)c1)C1CCCC1)c1ncc(S(=O)(=O)NCC(=O)O)s1
InChIInChI=1S/C18H20F2N4O5S2/c1-23(17-21-10-16(30-17)31(28,29)22-9-15(25)26)18(27)24(11-4-2-3-5-11)12-6-7-13(19)14(20)8-12/h6-8,10-11,22H,2-5,9H2,1H3,(H,25,26)
InChIKeyMVIXPGMEFYRHKW-UHFFFAOYSA-N
XLogP2.79
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonylamino]acetic acid (CID 67050124) is 2-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonylamino]acetic acid is CN(C(=O)N(c1ccc(F)c(F)c1)C1CCCC1)c1ncc(S(=O)(=O)NCC(=O)O)s1.
What is the InChIKey of 2-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonylamino]acetic acid?
The InChIKey is MVIXPGMEFYRHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O5S2/c1-23(17-21-10-16(30-17)31(28,29)22-9-15(25)26)18(27)24(11-4-2-3-5-11)12-6-7-13(19)14(20)8-12/h6-8,10-11,22H,2-5,9H2,1H3,(H,25,26).
What are the key properties of 2-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonylamino]acetic acid?
2-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonylamino]acetic acid has a molecular weight of 474.51 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[cyclopentyl-(3,4-difluorophenyl)carbamoyl]-methylamino]-1,3-thiazol-5-yl]sulfonylamino]acetic acid is sourced from PubChem (CID 67050124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).