3-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]propanoic acid

C19H21F2N3O5S2 — CID 58206875

IUPAC3-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)c1cnc(NC(=O)N(CC2CCCC2)c2ccc(F)c(F)c2)s1
InChIInChI=1S/C19H21F2N3O5S2/c20-14-6-5-13(9-15(14)21)24(11-12-3-1-2-4-12)19(27)23-18-22-10-17(30-18)31(28,29)8-7-16(25)26/h5-6,9-10,12H,1-4,7-8,11H2,(H,25,26)(H,22,23,27)
InChIKeySAZNURNLPRARST-UHFFFAOYSA-N
MW473.52 g/mol
LogP3.90
Rot. Bonds8

About 3-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]propanoic acid

3-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]propanoic acid (PubChem CID 58206875) has the molecular formula C19H21F2N3O5S2 and a molecular weight of 473.52 g/mol. Its IUPAC name is 3-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]propanoic acid
PubChem CID58206875
Molecular FormulaC19H21F2N3O5S2
Molecular Weight473.52 g/mol
Exact Mass473.09
IUPAC Name3-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)c1cnc(NC(=O)N(CC2CCCC2)c2ccc(F)c(F)c2)s1
InChIInChI=1S/C19H21F2N3O5S2/c20-14-6-5-13(9-15(14)21)24(11-12-3-1-2-4-12)19(27)23-18-22-10-17(30-18)31(28,29)8-7-16(25)26/h5-6,9-10,12H,1-4,7-8,11H2,(H,25,26)(H,22,23,27)
InChIKeySAZNURNLPRARST-UHFFFAOYSA-N
XLogP3.90
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]propanoic acid?
The IUPAC name of 3-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]propanoic acid (CID 58206875) is 3-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]propanoic acid.
What is the SMILES notation for 3-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]propanoic acid?
The canonical SMILES for 3-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]propanoic acid is O=C(O)CCS(=O)(=O)c1cnc(NC(=O)N(CC2CCCC2)c2ccc(F)c(F)c2)s1.
What is the InChIKey of 3-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]propanoic acid?
The InChIKey is SAZNURNLPRARST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O5S2/c20-14-6-5-13(9-15(14)21)24(11-12-3-1-2-4-12)19(27)23-18-22-10-17(30-18)31(28,29)8-7-16(25)26/h5-6,9-10,12H,1-4,7-8,11H2,(H,25,26)(H,22,23,27).
What are the key properties of 3-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]propanoic acid?
3-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]propanoic acid has a molecular weight of 473.52 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]propanoic acid is sourced from PubChem (CID 58206875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).