(3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid

C27H32N4O5S — CID 10256274

IUPAC(3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)C[C@H](Cc1csc(CCCCNc2cc(N3CCOCC3)ccn2)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H32N4O5S/c32-27(33)15-20(19-4-5-23-24(14-19)36-18-35-23)13-21-17-37-26(30-21)3-1-2-7-28-25-16-22(6-8-29-25)31-9-11-34-12-10-31/h4-6,8,14,16-17,20H,1-3,7,9-13,15,18H2,(H,28,29)(H,32,33)/t20-/m0/s1
InChIKeyFNKFUBZIIVXPMV-FQEVSTJZSA-N
MW524.64 g/mol
LogP4.34
Rot. Bonds12

About (3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid

(3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid (PubChem CID 10256274) has the molecular formula C27H32N4O5S and a molecular weight of 524.64 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid
PubChem CID10256274
Molecular FormulaC27H32N4O5S
Molecular Weight524.64 g/mol
Exact Mass524.21
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)C[C@H](Cc1csc(CCCCNc2cc(N3CCOCC3)ccn2)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H32N4O5S/c32-27(33)15-20(19-4-5-23-24(14-19)36-18-35-23)13-21-17-37-26(30-21)3-1-2-7-28-25-16-22(6-8-29-25)31-9-11-34-12-10-31/h4-6,8,14,16-17,20H,1-3,7,9-13,15,18H2,(H,28,29)(H,32,33)/t20-/m0/s1
InChIKeyFNKFUBZIIVXPMV-FQEVSTJZSA-N
XLogP4.34
TPSA106.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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
(S)-3-(benzo[d][1,3]dioxol-5-yl)-4-(3-(4-(4-thiomorpholinopyridin-2-ylamino)butyl)-1,2,4-oxadiazol-5-yl)butanoic acid
CID 44407529
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-(6-Methoxypyridin-3-yl)-4-(2-(4-(4-(pyrrolidin-1-yl)pyridin-2-ylamino)butyl)thiazol-4-yl)butanoic acid
CID 10391088
(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-(6-Methoxypyridin-3-yl)-4-(2-(4-(4-thiomorpholinopyridin-2-ylamino)butyl)thiazol-4-yl)butanoic acid
CID 10414569
3-(6-Methoxypyridin-3-yl)-4-(2-(4-(4-morpholinopyridin-2-ylamino)butyl)thiazol-4-yl)butanoic acid
CID 11756112
(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
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-2-[2-(morpholin-4-YL)pyridin-4-YL]-1,3-thiazole-4-carboxamide
CID 53119219
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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid (CID 10256274) is (3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid is O=C(O)C[C@H](Cc1csc(CCCCNc2cc(N3CCOCC3)ccn2)n1)c1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is FNKFUBZIIVXPMV-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H32N4O5S/c32-27(33)15-20(19-4-5-23-24(14-19)36-18-35-23)13-21-17-37-26(30-21)3-1-2-7-28-25-16-22(6-8-29-25)31-9-11-34-12-10-31/h4-6,8,14,16-17,20H,1-3,7,9-13,15,18H2,(H,28,29)(H,32,33)/t20-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid?
(3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 524.64 g/mol, XLogP of 4.34, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[4-[(4-morpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 10256274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).