4-oxo-4-[4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butoxy]butanoic acid

C32H41N5O7S2 — CID 54596733

IUPAC4-oxo-4-[4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butoxy]butanoic acid
SMILESCCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCCOC(=O)CCC(=O)O)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C32H41N5O7S2/c1-2-5-23-21-33-31(34-22-23)36-14-12-26(13-15-36)44-32-35-27-7-6-25(20-28(27)45-32)24-10-16-37(17-11-24)46(41,42)19-4-3-18-43-30(40)9-8-29(38)39/h6-7,10,20-22,26H,2-5,8-9,11-19H2,1H3,(H,38,39)
InChIKeyDTQQTOUXUGYZSO-UHFFFAOYSA-N
MW671.84 g/mol
LogP4.69
Rot. Bonds15

About 4-oxo-4-[4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butoxy]butanoic acid

4-oxo-4-[4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butoxy]butanoic acid (PubChem CID 54596733) has the molecular formula C32H41N5O7S2 and a molecular weight of 671.84 g/mol. Its IUPAC name is 4-oxo-4-[4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butoxy]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butoxy]butanoic acid
PubChem CID54596733
Molecular FormulaC32H41N5O7S2
Molecular Weight671.84 g/mol
Exact Mass671.24
IUPAC Name4-oxo-4-[4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butoxy]butanoic acid
SMILESCCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCCOC(=O)CCC(=O)O)CC5)cc4s3)CC2)nc1
InChIInChI=1S/C32H41N5O7S2/c1-2-5-23-21-33-31(34-22-23)36-14-12-26(13-15-36)44-32-35-27-7-6-25(20-28(27)45-32)24-10-16-37(17-11-24)46(41,42)19-4-3-18-43-30(40)9-8-29(38)39/h6-7,10,20-22,26H,2-5,8-9,11-19H2,1H3,(H,38,39)
InChIKeyDTQQTOUXUGYZSO-UHFFFAOYSA-N
XLogP4.69
TPSA152.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.84
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butoxy]butanoic acid?
The IUPAC name of 4-oxo-4-[4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butoxy]butanoic acid (CID 54596733) is 4-oxo-4-[4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butoxy]butanoic acid.
What is the SMILES notation for 4-oxo-4-[4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butoxy]butanoic acid?
The canonical SMILES for 4-oxo-4-[4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butoxy]butanoic acid is CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCCOC(=O)CCC(=O)O)CC5)cc4s3)CC2)nc1.
What is the InChIKey of 4-oxo-4-[4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butoxy]butanoic acid?
The InChIKey is DTQQTOUXUGYZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O7S2/c1-2-5-23-21-33-31(34-22-23)36-14-12-26(13-15-36)44-32-35-27-7-6-25(20-28(27)45-32)24-10-16-37(17-11-24)46(41,42)19-4-3-18-43-30(40)9-8-29(38)39/h6-7,10,20-22,26H,2-5,8-9,11-19H2,1H3,(H,38,39).
What are the key properties of 4-oxo-4-[4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butoxy]butanoic acid?
4-oxo-4-[4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butoxy]butanoic acid has a molecular weight of 671.84 g/mol, XLogP of 4.69, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butoxy]butanoic acid is sourced from PubChem (CID 54596733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).