3-(2-phenyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid

C27H28N4O2S2 — CID 10436174

IUPAC3-(2-phenyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1cnc(-c2ccccc2)s1
InChIInChI=1S/C27H28N4O2S2/c32-25(33)15-20(23-16-29-27(35-23)19-6-2-1-3-7-19)14-22-17-34-24(30-22)10-4-9-21-12-11-18-8-5-13-28-26(18)31-21/h1-3,6-7,11-12,16-17,20H,4-5,8-10,13-15H2,(H,28,31)(H,32,33)
InChIKeyOLQOZUUGUUUOMF-UHFFFAOYSA-N
MW504.68 g/mol
LogP6.00
Rot. Bonds10

About 3-(2-phenyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid

3-(2-phenyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid (PubChem CID 10436174) has the molecular formula C27H28N4O2S2 and a molecular weight of 504.68 g/mol. Its IUPAC name is 3-(2-phenyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name3-(2-phenyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
PubChem CID10436174
Molecular FormulaC27H28N4O2S2
Molecular Weight504.68 g/mol
Exact Mass504.17
IUPAC Name3-(2-phenyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1cnc(-c2ccccc2)s1
InChIInChI=1S/C27H28N4O2S2/c32-25(33)15-20(23-16-29-27(35-23)19-6-2-1-3-7-19)14-22-17-34-24(30-22)10-4-9-21-12-11-18-8-5-13-28-26(18)31-21/h1-3,6-7,11-12,16-17,20H,4-5,8-10,13-15H2,(H,28,31)(H,32,33)
InChIKeyOLQOZUUGUUUOMF-UHFFFAOYSA-N
XLogP6.00
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.68
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-Cyclopropylthiazol-5-yl)-4-(3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)-1,2,4-oxadiazol-5-yl)butanoic acid
CID 11546965
3-(2-Methylbenzo[d]thiazol-5-yl)-4-(2-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)butanoic acid
CID 9983143
4-(2-(3-(5,6,7,8-Tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)-3-p-tolylbutanoic acid
CID 10003119
3-(3,4-Difluorophenyl)-4-(2-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)butanoic acid
CID 10027119
3-(2-Cyclopropylthiazol-5-yl)-4-(2-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)butanoic acid
CID 10367371
3-(3-Fluorophenyl)-4-(2-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)butanoic acid
CID 10410948
3-(4-Chlorophenyl)-4-(2-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)butanoic acid
CID 10479186
3-(2-(4-Chlorophenyl)thiazol-5-yl)-4-(2-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)butanoic acid
CID 10482388
3-(2-(Methoxymethyl)thiazol-5-yl)-4-(2-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)butanoic acid
CID 11754575
3-(2-Methylthiazol-5-yl)-4-(3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)-1,2,4-oxadiazol-5-yl)butanoic acid
CID 44407524
4-[[6-(1,3-Thiazol-5-yl)quinazolin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 118736864
trans-4-[1-(5-{6-[(4-Cyclopropylpyridin-2-yl)amino]-4-methylpyridin-2-yl}-1,3-thiazol-2-yl)-1-hydroxypropyl]cyclohexanecarboxylic acid
CID 71003783

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 3-(2-phenyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid (CID 10436174) is 3-(2-phenyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 3-(2-phenyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 3-(2-phenyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid is O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1cnc(-c2ccccc2)s1.
What is the InChIKey of 3-(2-phenyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is OLQOZUUGUUUOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S2/c32-25(33)15-20(23-16-29-27(35-23)19-6-2-1-3-7-19)14-22-17-34-24(30-22)10-4-9-21-12-11-18-8-5-13-28-26(18)31-21/h1-3,6-7,11-12,16-17,20H,4-5,8-10,13-15H2,(H,28,31)(H,32,33).
What are the key properties of 3-(2-phenyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?
3-(2-phenyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 504.68 g/mol, XLogP of 6.00, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenyl-1,3-thiazol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 10436174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).