N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide

C25H28FN5O3S — CID 6621015

IUPACN-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NCCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H28FN5O3S/c26-17-5-7-18(8-6-17)29-11-13-30(14-12-29)22(33)9-10-27-21(32)15-31-16-28-24-23(25(31)34)19-3-1-2-4-20(19)35-24/h5-8,16H,1-4,9-15H2,(H,27,32)
InChIKeyDZILAJDMGGYASQ-UHFFFAOYSA-N
MW497.60 g/mol
LogP2.33
Rot. Bonds6

About N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide

N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 6621015) has the molecular formula C25H28FN5O3S and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID6621015
Molecular FormulaC25H28FN5O3S
Molecular Weight497.60 g/mol
Exact Mass497.19
IUPAC NameN-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
SMILESO=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NCCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H28FN5O3S/c26-17-5-7-18(8-6-17)29-11-13-30(14-12-29)22(33)9-10-27-21(32)15-31-16-28-24-23(25(31)34)19-3-1-2-4-20(19)35-24/h5-8,16H,1-4,9-15H2,(H,27,32)
InChIKeyDZILAJDMGGYASQ-UHFFFAOYSA-N
XLogP2.33
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide (CID 6621015) is N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is O=C(Cn1cnc2sc3c(c2c1=O)CCCC3)NCCC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is DZILAJDMGGYASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3S/c26-17-5-7-18(8-6-17)29-11-13-30(14-12-29)22(33)9-10-27-21(32)15-31-16-28-24-23(25(31)34)19-3-1-2-4-20(19)35-24/h5-8,16H,1-4,9-15H2,(H,27,32).
What are the key properties of N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide?
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 497.60 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 6621015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).