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

C27H32N4O4S2 — CID 10007481

IUPAC(3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[4-[(4-thiomorpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)C[C@H](Cc1csc(CCCCNc2cc(N3CCSCC3)ccn2)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H32N4O4S2/c32-27(33)15-20(19-4-5-23-24(14-19)35-18-34-23)13-21-17-37-26(30-21)3-1-2-7-28-25-16-22(6-8-29-25)31-9-11-36-12-10-31/h4-6,8,14,16-17,20H,1-3,7,9-13,15,18H2,(H,28,29)(H,32,33)/t20-/m0/s1
InChIKeyOCFMIMLTAYUZOV-FQEVSTJZSA-N
MW540.71 g/mol
LogP5.06
Rot. Bonds12

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

(3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[4-[(4-thiomorpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid (PubChem CID 10007481) has the molecular formula C27H32N4O4S2 and a molecular weight of 540.71 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[4-[(4-thiomorpholin-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-thiomorpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid
PubChem CID10007481
Molecular FormulaC27H32N4O4S2
Molecular Weight540.71 g/mol
Exact Mass540.19
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[4-[(4-thiomorpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)C[C@H](Cc1csc(CCCCNc2cc(N3CCSCC3)ccn2)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H32N4O4S2/c32-27(33)15-20(19-4-5-23-24(14-19)35-18-34-23)13-21-17-37-26(30-21)3-1-2-7-28-25-16-22(6-8-29-25)31-9-11-36-12-10-31/h4-6,8,14,16-17,20H,1-3,7,9-13,15,18H2,(H,28,29)(H,32,33)/t20-/m0/s1
InChIKeyOCFMIMLTAYUZOV-FQEVSTJZSA-N
XLogP5.06
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 55.06
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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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[4-[(4-thiomorpholin-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-thiomorpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid (CID 10007481) is (3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[4-[(4-thiomorpholin-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-thiomorpholin-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-thiomorpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid is O=C(O)C[C@H](Cc1csc(CCCCNc2cc(N3CCSCC3)ccn2)n1)c1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[4-[(4-thiomorpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is OCFMIMLTAYUZOV-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H32N4O4S2/c32-27(33)15-20(19-4-5-23-24(14-19)35-18-34-23)13-21-17-37-26(30-21)3-1-2-7-28-25-16-22(6-8-29-25)31-9-11-36-12-10-31/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-thiomorpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid?
(3S)-3-(1,3-benzodioxol-5-yl)-4-[2-[4-[(4-thiomorpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 540.71 g/mol, XLogP of 5.06, 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-thiomorpholin-4-yl-2-pyridinyl)amino]butyl]-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 10007481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).