N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

C26H28FN5O2S — CID 55953086

IUPACN-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESCN(CCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)CCn1cnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C26H28FN5O2S/c1-31(12-5-8-19-15-21(30-29-19)17-6-4-7-18(27)14-17)23(33)11-13-32-16-28-25-24(26(32)34)20-9-2-3-10-22(20)35-25/h4,6-7,14-16H,2-3,5,8-13H2,1H3,(H,29,30)
InChIKeyXWXMVFUZCQJSEK-UHFFFAOYSA-N
MW493.61 g/mol
LogP4.35
Rot. Bonds8

About N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 55953086) has the molecular formula C26H28FN5O2S and a molecular weight of 493.61 g/mol. Its IUPAC name is N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID55953086
Molecular FormulaC26H28FN5O2S
Molecular Weight493.61 g/mol
Exact Mass493.19
IUPAC NameN-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESCN(CCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)CCn1cnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C26H28FN5O2S/c1-31(12-5-8-19-15-21(30-29-19)17-6-4-7-18(27)14-17)23(33)11-13-32-16-28-25-24(26(32)34)20-9-2-3-10-22(20)35-25/h4,6-7,14-16H,2-3,5,8-13H2,1H3,(H,29,30)
InChIKeyXWXMVFUZCQJSEK-UHFFFAOYSA-N
XLogP4.35
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (CID 55953086) is N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is CN(CCCc1cc(-c2cccc(F)c2)n[nH]1)C(=O)CCn1cnc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is XWXMVFUZCQJSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2S/c1-31(12-5-8-19-15-21(30-29-19)17-6-4-7-18(27)14-17)23(33)11-13-32-16-28-25-24(26(32)34)20-9-2-3-10-22(20)35-25/h4,6-7,14-16H,2-3,5,8-13H2,1H3,(H,29,30).
What are the key properties of N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 493.61 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-3-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 55953086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).