4-(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-N-phenylpiperazine-1-carboxamide

C24H28N8O2S — CID 143249309

IUPAC4-(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(c2cnc3nc2NCCCNS(=O)c2cccc(c2)N3)CC1
InChIInChI=1S/C24H28N8O2S/c33-24(29-18-6-2-1-3-7-18)32-14-12-31(13-15-32)21-17-26-23-28-19-8-4-9-20(16-19)35(34)27-11-5-10-25-22(21)30-23/h1-4,6-9,16-17,27H,5,10-15H2,(H,29,33)(H2,25,26,28,30)
InChIKeyVZNUOCBLIFUCMB-UHFFFAOYSA-N
MW492.61 g/mol
LogP3.00
Rot. Bonds2

About 4-(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-N-phenylpiperazine-1-carboxamide

4-(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-N-phenylpiperazine-1-carboxamide (PubChem CID 143249309) has the molecular formula C24H28N8O2S and a molecular weight of 492.61 g/mol. Its IUPAC name is 4-(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-N-phenylpiperazine-1-carboxamide
PubChem CID143249309
Molecular FormulaC24H28N8O2S
Molecular Weight492.61 g/mol
Exact Mass492.21
IUPAC Name4-(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-N-phenylpiperazine-1-carboxamide
SMILESO=C(Nc1ccccc1)N1CCN(c2cnc3nc2NCCCNS(=O)c2cccc(c2)N3)CC1
InChIInChI=1S/C24H28N8O2S/c33-24(29-18-6-2-1-3-7-18)32-14-12-31(13-15-32)21-17-26-23-28-19-8-4-9-20(16-19)35(34)27-11-5-10-25-22(21)30-23/h1-4,6-9,16-17,27H,5,10-15H2,(H,29,33)(H2,25,26,28,30)
InChIKeyVZNUOCBLIFUCMB-UHFFFAOYSA-N
XLogP3.00
TPSA114.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-N-phenylpiperazine-1-carboxamide with MolForge

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Related Compounds

4-(14,14-dioxo-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)-N-phenylpiperazine-1-carboxamide
CID 11569942
1-(4-methylphenyl)-3-[2-[(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]urea
CID 143249292
N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide
CID 735809
4-(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)-N-phenylpiperazine-1-carboxamide
CID 3044286
1-[3-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)prop-2-ynyl]-3-phenylurea
CID 24875067
4-(5-methyl-2-pyridinyl)-N-phenylpiperazine-1-carboxamide
CID 59676624
4-(2-bromophenyl)-N-phenylpiperazine-1-carboxamide
CID 113079371
N-phenyl-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921957
N-(3-acetamidophenyl)-4-(2-hydroxyphenyl)piperazine-1-carboxamide
CID 55696051
N-phenyl-4-pyridin-3-yl-1,4-diazepane-1-carboxamide
CID 118068179
N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-2-methyl-2-phenylpropanamide
CID 11635258
4-(3-chloro-2-methylphenyl)-N-phenylpiperazine-1-carboxamide
CID 113076745

Frequently Asked Questions

What is the IUPAC name of 4-(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-N-phenylpiperazine-1-carboxamide (CID 143249309) is 4-(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-N-phenylpiperazine-1-carboxamide is O=C(Nc1ccccc1)N1CCN(c2cnc3nc2NCCCNS(=O)c2cccc(c2)N3)CC1.
What is the InChIKey of 4-(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-N-phenylpiperazine-1-carboxamide?
The InChIKey is VZNUOCBLIFUCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O2S/c33-24(29-18-6-2-1-3-7-18)32-14-12-31(13-15-32)21-17-26-23-28-19-8-4-9-20(16-19)35(34)27-11-5-10-25-22(21)30-23/h1-4,6-9,16-17,27H,5,10-15H2,(H,29,33)(H2,25,26,28,30).
What are the key properties of 4-(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-N-phenylpiperazine-1-carboxamide?
4-(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-N-phenylpiperazine-1-carboxamide has a molecular weight of 492.61 g/mol, XLogP of 3.00, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(13-oxo-13λ4-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 143249309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).