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

C20H23F2N3O5S2 — CID 58206876

IUPAC4-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]butanoic acid
SMILESO=C(O)CCCS(=O)(=O)c1cnc(NC(=O)N(CC2CCCC2)c2ccc(F)c(F)c2)s1
InChIInChI=1S/C20H23F2N3O5S2/c21-15-8-7-14(10-16(15)22)25(12-13-4-1-2-5-13)20(28)24-19-23-11-18(31-19)32(29,30)9-3-6-17(26)27/h7-8,10-11,13H,1-6,9,12H2,(H,26,27)(H,23,24,28)
InChIKeyXAYKTFFIGXQDQU-UHFFFAOYSA-N
MW487.55 g/mol
LogP4.29
Rot. Bonds9

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

4-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]butanoic acid (PubChem CID 58206876) has the molecular formula C20H23F2N3O5S2 and a molecular weight of 487.55 g/mol. Its IUPAC name is 4-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]butanoic acid.

Molecular Properties

Compound Name4-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]butanoic acid
PubChem CID58206876
Molecular FormulaC20H23F2N3O5S2
Molecular Weight487.55 g/mol
Exact Mass487.10
IUPAC Name4-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]butanoic acid
SMILESO=C(O)CCCS(=O)(=O)c1cnc(NC(=O)N(CC2CCCC2)c2ccc(F)c(F)c2)s1
InChIInChI=1S/C20H23F2N3O5S2/c21-15-8-7-14(10-16(15)22)25(12-13-4-1-2-5-13)20(28)24-19-23-11-18(31-19)32(29,30)9-3-6-17(26)27/h7-8,10-11,13H,1-6,9,12H2,(H,26,27)(H,23,24,28)
InChIKeyXAYKTFFIGXQDQU-UHFFFAOYSA-N
XLogP4.29
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]butanoic acid?
The IUPAC name of 4-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]butanoic acid (CID 58206876) is 4-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]butanoic acid.
What is the SMILES notation for 4-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]butanoic acid?
The canonical SMILES for 4-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]butanoic acid is O=C(O)CCCS(=O)(=O)c1cnc(NC(=O)N(CC2CCCC2)c2ccc(F)c(F)c2)s1.
What is the InChIKey of 4-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]butanoic acid?
The InChIKey is XAYKTFFIGXQDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O5S2/c21-15-8-7-14(10-16(15)22)25(12-13-4-1-2-5-13)20(28)24-19-23-11-18(31-19)32(29,30)9-3-6-17(26)27/h7-8,10-11,13H,1-6,9,12H2,(H,26,27)(H,23,24,28).
What are the key properties of 4-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]butanoic acid?
4-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]butanoic acid has a molecular weight of 487.55 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[cyclopentylmethyl-(3,4-difluorophenyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfonyl]butanoic acid is sourced from PubChem (CID 58206876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).