N-[5-(diethylamino)pentan-2-yl]-2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide

C24H31FN6O2S — CID 16860235

IUPACN-[5-(diethylamino)pentan-2-yl]-2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
SMILESCCN(CC)CCCC(C)NC(=O)CC1CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)n21
InChIInChI=1S/C24H31FN6O2S/c1-4-29(5-2)12-6-7-16(3)27-21(32)13-19-15-34-24-28-22-20(23(33)30(19)24)14-26-31(22)18-10-8-17(25)9-11-18/h8-11,14,16,19H,4-7,12-13,15H2,1-3H3,(H,27,32)
InChIKeyGHMBDUGVRKDRMM-UHFFFAOYSA-N
MW486.62 g/mol
LogP3.38
Rot. Bonds10

About N-[5-(diethylamino)pentan-2-yl]-2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide

N-[5-(diethylamino)pentan-2-yl]-2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide (PubChem CID 16860235) has the molecular formula C24H31FN6O2S and a molecular weight of 486.62 g/mol. Its IUPAC name is N-[5-(diethylamino)pentan-2-yl]-2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide.

Molecular Properties

Compound NameN-[5-(diethylamino)pentan-2-yl]-2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
PubChem CID16860235
Molecular FormulaC24H31FN6O2S
Molecular Weight486.62 g/mol
Exact Mass486.22
IUPAC NameN-[5-(diethylamino)pentan-2-yl]-2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
SMILESCCN(CC)CCCC(C)NC(=O)CC1CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)n21
InChIInChI=1S/C24H31FN6O2S/c1-4-29(5-2)12-6-7-16(3)27-21(32)13-19-15-34-24-28-22-20(23(33)30(19)24)14-26-31(22)18-10-8-17(25)9-11-18/h8-11,14,16,19H,4-7,12-13,15H2,1-3H3,(H,27,32)
InChIKeyGHMBDUGVRKDRMM-UHFFFAOYSA-N
XLogP3.38
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-(diethylamino)pentan-2-yl]-2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide with MolForge

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Related Compounds

2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 16860226
N-[5-(diethylamino)pentan-2-yl]-2-[6-(2,4-dimethylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 16860687
N-[2-(diethylamino)ethyl]-2-[(12R)-2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 42476877
N-[2-(diethylamino)ethyl]-2-[(12S)-2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 42476880
2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 16860946
N-butyl-2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-phenylacetamide
CID 16860275
2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2,3,4-trifluorophenyl)acetamide
CID 16860376
methyl 4-[[2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetyl]amino]benzoate
CID 16860316
2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(2-methylpropyl)acetamide
CID 16860897
2-[(12R)-6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 42477075
N-(3-methylbutyl)-2-[(12S)-2-oxo-6-phenyl-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide
CID 42476864
2-[6-(4-methylphenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]-N-propylacetamide
CID 16860894

Frequently Asked Questions

What is the IUPAC name of N-[5-(diethylamino)pentan-2-yl]-2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?
The IUPAC name of N-[5-(diethylamino)pentan-2-yl]-2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide (CID 16860235) is N-[5-(diethylamino)pentan-2-yl]-2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide.
What is the SMILES notation for N-[5-(diethylamino)pentan-2-yl]-2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?
The canonical SMILES for N-[5-(diethylamino)pentan-2-yl]-2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide is CCN(CC)CCCC(C)NC(=O)CC1CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)n21.
What is the InChIKey of N-[5-(diethylamino)pentan-2-yl]-2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?
The InChIKey is GHMBDUGVRKDRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O2S/c1-4-29(5-2)12-6-7-16(3)27-21(32)13-19-15-34-24-28-22-20(23(33)30(19)24)14-26-31(22)18-10-8-17(25)9-11-18/h8-11,14,16,19H,4-7,12-13,15H2,1-3H3,(H,27,32).
What are the key properties of N-[5-(diethylamino)pentan-2-yl]-2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide?
N-[5-(diethylamino)pentan-2-yl]-2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide has a molecular weight of 486.62 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(diethylamino)pentan-2-yl]-2-[6-(4-fluorophenyl)-2-oxo-10-thia-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-12-yl]acetamide is sourced from PubChem (CID 16860235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).