3-[2-(4-chlorophenyl)-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

C27H27ClN4O2S2 — CID 10482388

IUPAC3-[2-(4-chlorophenyl)-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(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C27H27ClN4O2S2/c28-20-9-6-18(7-10-20)27-30-15-23(36-27)19(14-25(33)34)13-22-16-35-24(31-22)5-1-4-21-11-8-17-3-2-12-29-26(17)32-21/h6-11,15-16,19H,1-5,12-14H2,(H,29,32)(H,33,34)
InChIKeyJMPYJQPICLIXCK-UHFFFAOYSA-N
MW539.13 g/mol
LogP6.65
Rot. Bonds10

About 3-[2-(4-chlorophenyl)-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-(4-chlorophenyl)-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 10482388) has the molecular formula C27H27ClN4O2S2 and a molecular weight of 539.13 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-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-(4-chlorophenyl)-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 CID10482388
Molecular FormulaC27H27ClN4O2S2
Molecular Weight539.13 g/mol
Exact Mass538.13
IUPAC Name3-[2-(4-chlorophenyl)-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(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C27H27ClN4O2S2/c28-20-9-6-18(7-10-20)27-30-15-23(36-27)19(14-25(33)34)13-22-16-35-24(31-22)5-1-4-21-11-8-17-3-2-12-29-26(17)32-21/h6-11,15-16,19H,1-5,12-14H2,(H,29,32)(H,33,34)
InChIKeyJMPYJQPICLIXCK-UHFFFAOYSA-N
XLogP6.65
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.13
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2-(4-chlorophenyl)-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 with MolForge

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Related Compounds

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-(2-Phenylthiazol-5-yl)-4-(2-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)butanoic acid
CID 10436174
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-(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
2-[[[4-(3,4-Dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-[6-(dimethylamino)-3-pyridinyl]propanoic acid
CID 156850150
2-[[[4-(3,4-Dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]methyl]-3-(2-methyl-3-pyridinyl)propanoic acid
CID 166023476
3-(2-Methyl-1,3-thiazol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3,4-thiadiazol-2-yl]butanoic acid;2,2,2-trifluoroacetic acid
CID 10347704
1-[(5-Chlorothiophen-2-yl)methyl]-4-[[3-fluoro-6-(1,3-thiazol-2-ylamino)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
CID 156031878
2-[(6-Amino-3-pyridinyl)methyl]-3-[[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 156849256
3-Pyridin-3-yl-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid
CID 10224076
3-[2-(4-Chlorophenyl)-1,3-thiazol-5-yl]4-{3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl}butanoic acid hydrochloride
CID 10325472
3-[2-(4-Chlorophenyl)-1,3-thiazol-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 10325473

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-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-(4-chlorophenyl)-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 10482388) is 3-[2-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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(-c2ccc(Cl)cc2)s1.
What is the InChIKey of 3-[2-(4-chlorophenyl)-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 JMPYJQPICLIXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2S2/c28-20-9-6-18(7-10-20)27-30-15-23(36-27)19(14-25(33)34)13-22-16-35-24(31-22)5-1-4-21-11-8-17-3-2-12-29-26(17)32-21/h6-11,15-16,19H,1-5,12-14H2,(H,29,32)(H,33,34).
What are the key properties of 3-[2-(4-chlorophenyl)-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-(4-chlorophenyl)-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 539.13 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-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 10482388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).