N-[3-(3-fluorophenyl)-1-piperidin-4-ylpropyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide

C24H25FN4OS — CID 67603745

IUPACN-[3-(3-fluorophenyl)-1-piperidin-4-ylpropyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide
SMILESO=C(NC(CCc1cccc(F)c1)C1CCNCC1)C1=Cc2cnc3cccc(n23)S1
InChIInChI=1S/C24H25FN4OS/c25-18-4-1-3-16(13-18)7-8-20(17-9-11-26-12-10-17)28-24(30)21-14-19-15-27-22-5-2-6-23(31-21)29(19)22/h1-6,13-15,17,20,26H,7-12H2,(H,28,30)
InChIKeyGVSOKMVORLTSHS-UHFFFAOYSA-N
MW436.56 g/mol
LogP4.04
Rot. Bonds6

About N-[3-(3-fluorophenyl)-1-piperidin-4-ylpropyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide

N-[3-(3-fluorophenyl)-1-piperidin-4-ylpropyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide (PubChem CID 67603745) has the molecular formula C24H25FN4OS and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[3-(3-fluorophenyl)-1-piperidin-4-ylpropyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide.

Molecular Properties

Compound NameN-[3-(3-fluorophenyl)-1-piperidin-4-ylpropyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide
PubChem CID67603745
Molecular FormulaC24H25FN4OS
Molecular Weight436.56 g/mol
Exact Mass436.17
IUPAC NameN-[3-(3-fluorophenyl)-1-piperidin-4-ylpropyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide
SMILESO=C(NC(CCc1cccc(F)c1)C1CCNCC1)C1=Cc2cnc3cccc(n23)S1
InChIInChI=1S/C24H25FN4OS/c25-18-4-1-3-16(13-18)7-8-20(17-9-11-26-12-10-17)28-24(30)21-14-19-15-27-22-5-2-6-23(31-21)29(19)22/h1-6,13-15,17,20,26H,7-12H2,(H,28,30)
InChIKeyGVSOKMVORLTSHS-UHFFFAOYSA-N
XLogP4.04
TPSA58.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-fluorophenyl)-1-piperidin-4-ylpropyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide?
The IUPAC name of N-[3-(3-fluorophenyl)-1-piperidin-4-ylpropyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide (CID 67603745) is N-[3-(3-fluorophenyl)-1-piperidin-4-ylpropyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide.
What is the SMILES notation for N-[3-(3-fluorophenyl)-1-piperidin-4-ylpropyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide?
The canonical SMILES for N-[3-(3-fluorophenyl)-1-piperidin-4-ylpropyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide is O=C(NC(CCc1cccc(F)c1)C1CCNCC1)C1=Cc2cnc3cccc(n23)S1.
What is the InChIKey of N-[3-(3-fluorophenyl)-1-piperidin-4-ylpropyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide?
The InChIKey is GVSOKMVORLTSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4OS/c25-18-4-1-3-16(13-18)7-8-20(17-9-11-26-12-10-17)28-24(30)21-14-19-15-27-22-5-2-6-23(31-21)29(19)22/h1-6,13-15,17,20,26H,7-12H2,(H,28,30).
What are the key properties of N-[3-(3-fluorophenyl)-1-piperidin-4-ylpropyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide?
N-[3-(3-fluorophenyl)-1-piperidin-4-ylpropyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-fluorophenyl)-1-piperidin-4-ylpropyl]-7-thia-2,12-diazatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-6-carboxamide is sourced from PubChem (CID 67603745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).