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

C23H26N4O3S — CID 10252594

IUPAC(3S)-3-(6-oxo-1H-pyridin-3-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)C[C@H](Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1ccc(=O)[nH]c1
InChIInChI=1S/C23H26N4O3S/c28-20-9-7-16(13-25-20)17(12-22(29)30)11-19-14-31-21(26-19)5-1-4-18-8-6-15-3-2-10-24-23(15)27-18/h6-9,13-14,17H,1-5,10-12H2,(H,24,27)(H,25,28)(H,29,30)/t17-/m0/s1
InChIKeyTXLQJCZROLFKSQ-KRWDZBQOSA-N
MW438.55 g/mol
LogP3.56
Rot. Bonds9

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

(3S)-3-(6-oxo-1H-pyridin-3-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid (PubChem CID 10252594) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is (3S)-3-(6-oxo-1H-pyridin-3-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 Name(3S)-3-(6-oxo-1H-pyridin-3-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
PubChem CID10252594
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name(3S)-3-(6-oxo-1H-pyridin-3-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)C[C@H](Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1ccc(=O)[nH]c1
InChIInChI=1S/C23H26N4O3S/c28-20-9-7-16(13-25-20)17(12-22(29)30)11-19-14-31-21(26-19)5-1-4-18-8-6-15-3-2-10-24-23(15)27-18/h6-9,13-14,17H,1-5,10-12H2,(H,24,27)(H,25,28)(H,29,30)/t17-/m0/s1
InChIKeyTXLQJCZROLFKSQ-KRWDZBQOSA-N
XLogP3.56
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(6-oxo-1H-pyridin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 10207030
3-(6-oxo-1H-pyridin-3-yl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 87989833
3-[3-tert-butyl-5-[1-(difluoromethyl)cyclopropyl]phenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
CID 153388810
3-(1,3-benzodioxol-5-yl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid
CID 10226804
1H-pyridin-2-one;4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
CID 142916378
(3S)-3-(6-oxo-1H-pyridin-3-yl)-3-[2-oxo-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]imidazolidin-1-yl]propanoic acid
CID 10180755
3-[[3-amino-6-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hex-2-enylidene]amino]-3-(6-oxo-1H-pyridin-3-yl)propanoic acid
CID 147051117
2-tert-butyl-5-(methoxymethyl)-1,3-thiazole;3-[2-(methoxymethyl)-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 161489873
(3S)-3-[5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxyphenyl]-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
CID 153388771
3-(4-phenylphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 10481750
(3R)-3-[6-(dimethylamino)-3-pyridinyl]-3-[4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]-1,3-thiazol-2-yl]propanoic acid
CID 134499392
3-(furan-3-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 59988875

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(6-oxo-1H-pyridin-3-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 (3S)-3-(6-oxo-1H-pyridin-3-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid (CID 10252594) is (3S)-3-(6-oxo-1H-pyridin-3-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 (3S)-3-(6-oxo-1H-pyridin-3-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 (3S)-3-(6-oxo-1H-pyridin-3-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)C[C@H](Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1ccc(=O)[nH]c1.
What is the InChIKey of (3S)-3-(6-oxo-1H-pyridin-3-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 TXLQJCZROLFKSQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N4O3S/c28-20-9-7-16(13-25-20)17(12-22(29)30)11-19-14-31-21(26-19)5-1-4-18-8-6-15-3-2-10-24-23(15)27-18/h6-9,13-14,17H,1-5,10-12H2,(H,24,27)(H,25,28)(H,29,30)/t17-/m0/s1.
What are the key properties of (3S)-3-(6-oxo-1H-pyridin-3-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?
(3S)-3-(6-oxo-1H-pyridin-3-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 438.55 g/mol, XLogP of 3.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(6-oxo-1H-pyridin-3-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 10252594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).