N-(3-fluorophenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide

C21H18FN5OS — CID 53080074

IUPACN-(3-fluorophenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
SMILESCc1ccc(-c2nc3sc4c(n3n2)CCN(C(=O)Nc2cccc(F)c2)C4)cc1
InChIInChI=1S/C21H18FN5OS/c1-13-5-7-14(8-6-13)19-24-21-27(25-19)17-9-10-26(12-18(17)29-21)20(28)23-16-4-2-3-15(22)11-16/h2-8,11H,9-10,12H2,1H3,(H,23,28)
InChIKeyYUTBYVOXODHBGQ-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.50
Rot. Bonds2

About N-(3-fluorophenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide

N-(3-fluorophenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide (PubChem CID 53080074) has the molecular formula C21H18FN5OS and a molecular weight of 407.47 g/mol. Its IUPAC name is N-(3-fluorophenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
PubChem CID53080074
Molecular FormulaC21H18FN5OS
Molecular Weight407.47 g/mol
Exact Mass407.12
IUPAC NameN-(3-fluorophenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
SMILESCc1ccc(-c2nc3sc4c(n3n2)CCN(C(=O)Nc2cccc(F)c2)C4)cc1
InChIInChI=1S/C21H18FN5OS/c1-13-5-7-14(8-6-13)19-24-21-27(25-19)17-9-10-26(12-18(17)29-21)20(28)23-16-4-2-3-15(22)11-16/h2-8,11H,9-10,12H2,1H3,(H,23,28)
InChIKeyYUTBYVOXODHBGQ-UHFFFAOYSA-N
XLogP4.50
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-fluorophenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide with MolForge

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Related Compounds

N-(3-methylphenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
CID 53080051
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
CID 53080063
N-(4-ethylphenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
CID 53080026
N-(4-chlorophenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
CID 53080027
N-(4-methoxyphenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
CID 53080042
N-(3-fluoro-4-methylphenyl)-4-phenyl-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
CID 53080107
N-(3-chloro-4-fluorophenyl)-4-(4-fluorophenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
CID 53079989
N,4-bis(4-methoxyphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
CID 53079884
N-(2-chlorophenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
CID 53080024
N-(5-chloro-2-methylphenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
CID 53080040
N-[(2S)-butan-2-yl]-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide
CID 95996408
ethyl 2-[1-[[4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carbonyl]amino]cyclohexyl]acetate
CID 53080070

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide (CID 53080074) is N-(3-fluorophenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide is Cc1ccc(-c2nc3sc4c(n3n2)CCN(C(=O)Nc2cccc(F)c2)C4)cc1.
What is the InChIKey of N-(3-fluorophenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide?
The InChIKey is YUTBYVOXODHBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5OS/c1-13-5-7-14(8-6-13)19-24-21-27(25-19)17-9-10-26(12-18(17)29-21)20(28)23-16-4-2-3-15(22)11-16/h2-8,11H,9-10,12H2,1H3,(H,23,28).
What are the key properties of N-(3-fluorophenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide?
N-(3-fluorophenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-4-(4-methylphenyl)-7-thia-2,3,5,10-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene-10-carboxamide is sourced from PubChem (CID 53080074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).