2-phenyl-3-[3-[4-[(4R)-2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-4-carbonyl]piperazin-1-yl]propoxy]chromen-4-one

C31H30N4O4S — CID 67838646

IUPAC2-phenyl-3-[3-[4-[(4R)-2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-4-carbonyl]piperazin-1-yl]propoxy]chromen-4-one
SMILESO=C([C@@H]1CSC(c2cccnc2)=N1)N1CCN(CCCOc2c(-c3ccccc3)oc3ccccc3c2=O)CC1
InChIInChI=1S/C31H30N4O4S/c36-27-24-11-4-5-12-26(24)39-28(22-8-2-1-3-9-22)29(27)38-19-7-14-34-15-17-35(18-16-34)31(37)25-21-40-30(33-25)23-10-6-13-32-20-23/h1-6,8-13,20,25H,7,14-19,21H2/t25-/m0/s1
InChIKeySKFRUGBHPWCFLZ-VWLOTQADSA-N
MW554.67 g/mol
LogP4.33
Rot. Bonds8

About 2-phenyl-3-[3-[4-[(4R)-2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-4-carbonyl]piperazin-1-yl]propoxy]chromen-4-one

2-phenyl-3-[3-[4-[(4R)-2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-4-carbonyl]piperazin-1-yl]propoxy]chromen-4-one (PubChem CID 67838646) has the molecular formula C31H30N4O4S and a molecular weight of 554.67 g/mol. Its IUPAC name is 2-phenyl-3-[3-[4-[(4R)-2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-4-carbonyl]piperazin-1-yl]propoxy]chromen-4-one.

Molecular Properties

Compound Name2-phenyl-3-[3-[4-[(4R)-2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-4-carbonyl]piperazin-1-yl]propoxy]chromen-4-one
PubChem CID67838646
Molecular FormulaC31H30N4O4S
Molecular Weight554.67 g/mol
Exact Mass554.20
IUPAC Name2-phenyl-3-[3-[4-[(4R)-2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-4-carbonyl]piperazin-1-yl]propoxy]chromen-4-one
SMILESO=C([C@@H]1CSC(c2cccnc2)=N1)N1CCN(CCCOc2c(-c3ccccc3)oc3ccccc3c2=O)CC1
InChIInChI=1S/C31H30N4O4S/c36-27-24-11-4-5-12-26(24)39-28(22-8-2-1-3-9-22)29(27)38-19-7-14-34-15-17-35(18-16-34)31(37)25-21-40-30(33-25)23-10-6-13-32-20-23/h1-6,8-13,20,25H,7,14-19,21H2/t25-/m0/s1
InChIKeySKFRUGBHPWCFLZ-VWLOTQADSA-N
XLogP4.33
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.67
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-phenyl-3-[3-[4-[(4R)-2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-4-carbonyl]piperazin-1-yl]propoxy]chromen-4-one?
The IUPAC name of 2-phenyl-3-[3-[4-[(4R)-2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-4-carbonyl]piperazin-1-yl]propoxy]chromen-4-one (CID 67838646) is 2-phenyl-3-[3-[4-[(4R)-2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-4-carbonyl]piperazin-1-yl]propoxy]chromen-4-one.
What is the SMILES notation for 2-phenyl-3-[3-[4-[(4R)-2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-4-carbonyl]piperazin-1-yl]propoxy]chromen-4-one?
The canonical SMILES for 2-phenyl-3-[3-[4-[(4R)-2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-4-carbonyl]piperazin-1-yl]propoxy]chromen-4-one is O=C([C@@H]1CSC(c2cccnc2)=N1)N1CCN(CCCOc2c(-c3ccccc3)oc3ccccc3c2=O)CC1.
What is the InChIKey of 2-phenyl-3-[3-[4-[(4R)-2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-4-carbonyl]piperazin-1-yl]propoxy]chromen-4-one?
The InChIKey is SKFRUGBHPWCFLZ-VWLOTQADSA-N. The full InChI is InChI=1S/C31H30N4O4S/c36-27-24-11-4-5-12-26(24)39-28(22-8-2-1-3-9-22)29(27)38-19-7-14-34-15-17-35(18-16-34)31(37)25-21-40-30(33-25)23-10-6-13-32-20-23/h1-6,8-13,20,25H,7,14-19,21H2/t25-/m0/s1.
What are the key properties of 2-phenyl-3-[3-[4-[(4R)-2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-4-carbonyl]piperazin-1-yl]propoxy]chromen-4-one?
2-phenyl-3-[3-[4-[(4R)-2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-4-carbonyl]piperazin-1-yl]propoxy]chromen-4-one has a molecular weight of 554.67 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[3-[4-[(4R)-2-pyridin-3-yl-4,5-dihydro-1,3-thiazole-4-carbonyl]piperazin-1-yl]propoxy]chromen-4-one is sourced from PubChem (CID 67838646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).