2-[3-(cyclopentanecarbonyl)-4-[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]acetic acid

C23H22N4O4S2 — CID 59733092

IUPAC2-[3-(cyclopentanecarbonyl)-4-[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)Nc2ncc(Sc3ccccn3)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C23H22N4O4S2/c28-19(29)12-14-8-9-17(16(11-14)21(30)15-5-1-2-6-15)26-22(31)27-23-25-13-20(33-23)32-18-7-3-4-10-24-18/h3-4,7-11,13,15H,1-2,5-6,12H2,(H,28,29)(H2,25,26,27,31)
InChIKeyFIPAKSYCDYEADC-UHFFFAOYSA-N
MW482.59 g/mol
LogP5.33
Rot. Bonds8

About 2-[3-(cyclopentanecarbonyl)-4-[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]acetic acid

2-[3-(cyclopentanecarbonyl)-4-[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]acetic acid (PubChem CID 59733092) has the molecular formula C23H22N4O4S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-[3-(cyclopentanecarbonyl)-4-[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(cyclopentanecarbonyl)-4-[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]acetic acid
PubChem CID59733092
Molecular FormulaC23H22N4O4S2
Molecular Weight482.59 g/mol
Exact Mass482.11
IUPAC Name2-[3-(cyclopentanecarbonyl)-4-[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)Nc2ncc(Sc3ccccn3)s2)c(C(=O)C2CCCC2)c1
InChIInChI=1S/C23H22N4O4S2/c28-19(29)12-14-8-9-17(16(11-14)21(30)15-5-1-2-6-15)26-22(31)27-23-25-13-20(33-23)32-18-7-3-4-10-24-18/h3-4,7-11,13,15H,1-2,5-6,12H2,(H,28,29)(H2,25,26,27,31)
InChIKeyFIPAKSYCDYEADC-UHFFFAOYSA-N
XLogP5.33
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.59
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopentanecarbonyl)-4-[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]acetic acid?
The IUPAC name of 2-[3-(cyclopentanecarbonyl)-4-[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]acetic acid (CID 59733092) is 2-[3-(cyclopentanecarbonyl)-4-[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-(cyclopentanecarbonyl)-4-[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]acetic acid?
The canonical SMILES for 2-[3-(cyclopentanecarbonyl)-4-[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]acetic acid is O=C(O)Cc1ccc(NC(=O)Nc2ncc(Sc3ccccn3)s2)c(C(=O)C2CCCC2)c1.
What is the InChIKey of 2-[3-(cyclopentanecarbonyl)-4-[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]acetic acid?
The InChIKey is FIPAKSYCDYEADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S2/c28-19(29)12-14-8-9-17(16(11-14)21(30)15-5-1-2-6-15)26-22(31)27-23-25-13-20(33-23)32-18-7-3-4-10-24-18/h3-4,7-11,13,15H,1-2,5-6,12H2,(H,28,29)(H2,25,26,27,31).
What are the key properties of 2-[3-(cyclopentanecarbonyl)-4-[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]acetic acid?
2-[3-(cyclopentanecarbonyl)-4-[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]acetic acid has a molecular weight of 482.59 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopentanecarbonyl)-4-[(5-pyridin-2-ylsulfanyl-1,3-thiazol-2-yl)carbamoylamino]phenyl]acetic acid is sourced from PubChem (CID 59733092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).