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

C25H27N3O4S — CID 10412192

IUPAC(3S)-3-(1,3-benzodioxol-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)C[C@H](Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H27N3O4S/c29-24(30)13-18(17-7-9-21-22(12-17)32-15-31-21)11-20-14-33-23(27-20)5-1-4-19-8-6-16-3-2-10-26-25(16)28-19/h6-9,12,14,18H,1-5,10-11,13,15H2,(H,26,28)(H,29,30)/t18-/m0/s1
InChIKeyBCZJAKMDVNIASQ-SFHVURJKSA-N
MW465.58 g/mol
LogP4.60
Rot. Bonds9

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

(3S)-3-(1,3-benzodioxol-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 10412192) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-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 Name(3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
PubChem CID10412192
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name(3S)-3-(1,3-benzodioxol-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)C[C@H](Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H27N3O4S/c29-24(30)13-18(17-7-9-21-22(12-17)32-15-31-21)11-20-14-33-23(27-20)5-1-4-19-8-6-16-3-2-10-26-25(16)28-19/h6-9,12,14,18H,1-5,10-11,13,15H2,(H,26,28)(H,29,30)/t18-/m0/s1
InChIKeyBCZJAKMDVNIASQ-SFHVURJKSA-N
XLogP4.60
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(benzo[d][1,3]dioxol-5-yl)-4-(1-methyl-5-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylthio)-1H-pyrazol-3-yl)butanoic acid
CID 10412890
3-(Benzo[d][1,3]dioxol-5-yl)-4-(2-(3-(1-methyl-1,2,3,4-tetrahydropyrido[3,2-b]pyrazin-6-yl)propyl)thiazol-4-yl)butanoic acid
CID 21934501
3-(Benzo[d][1,3]dioxol-5-yl)-4-(2-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)butanoic acid
CID 9956141
(S)-3-(benzo[d][1,3]dioxol-5-yl)-4-(2-(4-(4-thiomorpholinopyridin-2-ylamino)butyl)thiazol-4-yl)butanoic acid
CID 10007481
3-(3,5-Dimethoxyphenyl)-4-(2-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)butanoic acid
CID 10073952
(S)-3-(benzo[d][1,3]dioxol-5-yl)-4-(2-(4-(4-morpholinopyridin-2-ylamino)butyl)thiazol-4-yl)butanoic acid
CID 10256274
(S)-3-(benzo[d][1,3]dioxol-5-yl)-4-(2-(4-(4-(pyrrolidin-1-yl)pyridin-2-ylamino)butyl)thiazol-4-yl)butanoic acid
CID 10391556
3-(benzo[d][1,3]dioxol-5-yl)-4-(1-methyl-5-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfonyl)-1H-pyrazol-3-yl)butanoic acid
CID 10391689
3-(6-Methoxypyridin-3-yl)-4-(2-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)thiazol-4-yl)butanoic acid
CID 10479033
3-(3-Fluoro-4-methoxyphenyl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
CID 10479802
3-(1,3-Benzodioxol-5-yl)-4-[5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethylsulfanyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]butanoic acid
CID 10325203
3-(1,3-Benzodioxol-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 10325888

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-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 (3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid (CID 10412192) is (3S)-3-(1,3-benzodioxol-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 (3S)-3-(1,3-benzodioxol-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 (3S)-3-(1,3-benzodioxol-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)C[C@H](Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-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 BCZJAKMDVNIASQ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H27N3O4S/c29-24(30)13-18(17-7-9-21-22(12-17)32-15-31-21)11-20-14-33-23(27-20)5-1-4-19-8-6-16-3-2-10-26-25(16)28-19/h6-9,12,14,18H,1-5,10-11,13,15H2,(H,26,28)(H,29,30)/t18-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?
(3S)-3-(1,3-benzodioxol-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 465.58 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-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 10412192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).