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

C25H30N8O3S — CID 11569942

IUPAC4-(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
SMILESO=C(Nc1ccccc1)N1CCN(c2cnc3nc2NCCCCNS(=O)(=O)c2cccc(c2)N3)CC1
InChIInChI=1S/C25H30N8O3S/c34-25(30-19-7-2-1-3-8-19)33-15-13-32(14-16-33)22-18-27-24-29-20-9-6-10-21(17-20)37(35,36)28-12-5-4-11-26-23(22)31-24/h1-3,6-10,17-18,28H,4-5,11-16H2,(H,30,34)(H2,26,27,29,31)
InChIKeyFONFHXXEMKUADO-UHFFFAOYSA-N
MW522.64 g/mol
LogP3.06
Rot. Bonds2

About 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

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 (PubChem CID 11569942) has the molecular formula C25H30N8O3S and a molecular weight of 522.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID11569942
Molecular FormulaC25H30N8O3S
Molecular Weight522.64 g/mol
Exact Mass522.22
IUPAC Name4-(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
SMILESO=C(Nc1ccccc1)N1CCN(c2cnc3nc2NCCCCNS(=O)(=O)c2cccc(c2)N3)CC1
InChIInChI=1S/C25H30N8O3S/c34-25(30-19-7-2-1-3-8-19)33-15-13-32(14-16-33)22-18-27-24-29-20-9-6-10-21(17-20)37(35,36)28-12-5-4-11-26-23(22)31-24/h1-3,6-10,17-18,28H,4-5,11-16H2,(H,30,34)(H2,26,27,29,31)
InChIKeyFONFHXXEMKUADO-UHFFFAOYSA-N
XLogP3.06
TPSA131.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
1-[4-(14,14-dioxo-14lambda6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]ethanone
CID 11655042
6-(2,4-dimethoxyphenyl)-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaene 14,14-dioxide
CID 11705167
3-chloro-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]benzenesulfonamide
CID 58696177
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]-3-ethylbenzenesulfonamide
CID 58696152
N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide
CID 735809
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)-2-fluorophenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide
CID 59663763
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1ccccc1)N1CCN(c2cnc3nc2NCCCCNS(=O)(=O)c2cccc(c2)N3)CC1.
What is the InChIKey of 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?
The InChIKey is FONFHXXEMKUADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O3S/c34-25(30-19-7-2-1-3-8-19)33-15-13-32(14-16-33)22-18-27-24-29-20-9-6-10-21(17-20)37(35,36)28-12-5-4-11-26-23(22)31-24/h1-3,6-10,17-18,28H,4-5,11-16H2,(H,30,34)(H2,26,27,29,31).
What are the key properties of 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?
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 has a molecular weight of 522.64 g/mol, XLogP of 3.06, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11569942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).