N-(3-fluoro-4-methylphenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide

C19H18FN5O2S — CID 15988297

IUPACN-(3-fluoro-4-methylphenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
SMILESCc1ccc(NC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)cc1F
InChIInChI=1S/C19H18FN5O2S/c1-11-6-7-12(10-13(11)20)21-16(26)5-3-4-15-22-23-19-24(2)18(27)17-14(25(15)19)8-9-28-17/h6-10H,3-5H2,1-2H3,(H,21,26)
InChIKeyUFDZQFMECTYUNS-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.05
Rot. Bonds5

About N-(3-fluoro-4-methylphenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide

N-(3-fluoro-4-methylphenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide (PubChem CID 15988297) has the molecular formula C19H18FN5O2S and a molecular weight of 399.45 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
PubChem CID15988297
Molecular FormulaC19H18FN5O2S
Molecular Weight399.45 g/mol
Exact Mass399.12
IUPAC NameN-(3-fluoro-4-methylphenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
SMILESCc1ccc(NC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)cc1F
InChIInChI=1S/C19H18FN5O2S/c1-11-6-7-12(10-13(11)20)21-16(26)5-3-4-15-22-23-19-24(2)18(27)17-14(25(15)19)8-9-28-17/h6-10H,3-5H2,1-2H3,(H,21,26)
InChIKeyUFDZQFMECTYUNS-UHFFFAOYSA-N
XLogP3.05
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-fluoro-4-methylphenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide with MolForge

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Related Compounds

N-[(4-fluorophenyl)methyl]-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide
CID 6618816
8-Methyl-12-(4-oxo-4-piperidin-1-ylbutyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 6624813
N-(3,5-dimethylphenyl)-3-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)propanamide
CID 15988280
N-(2,4-difluorophenyl)-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
CID 15988299
N~1~-(4-fluorobenzyl)-4-[4-(3-methoxypropyl)-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]butanamide
CID 16019689
4-(4-sec-butyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)-N-(4-fluorophenyl)butanamide
CID 16019772
1-{4-[4-(2,3-Dimethylphenyl)piperazino]-4-oxobutyl}-4-propylthieno[2,3-E][1,2,4]triazolo[4,3-A]pyrimidin-5(4H)-one
CID 16019835
N-benzyl-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
CID 16034663
4-(4-Methyl-5-oxo-4,5-dihydrothieno[2,3-E][1,2,4]triazolo[4,3-A]pyrimidin-1-YL)-N-(3-pyridinylmethyl)butanamide
CID 20904552
N-(1-Benzyl-4-piperidinyl)-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-E][1,2,4]triazolo[4,3-A]pyrimidin-1-YL)butanamide
CID 20904573
1-[4-(4-Sec-butyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanoyl]piperidine-4-carboxamide
CID 20904678
N~1~-(1-benzyl-4-piperidyl)-4-(5-oxo-4-propyl-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
CID 20904710

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide (CID 15988297) is N-(3-fluoro-4-methylphenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide is Cc1ccc(NC(=O)CCCc2nnc3n(C)c(=O)c4sccc4n23)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
The InChIKey is UFDZQFMECTYUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2S/c1-11-6-7-12(10-13(11)20)21-16(26)5-3-4-15-22-23-19-24(2)18(27)17-14(25(15)19)8-9-28-17/h6-10H,3-5H2,1-2H3,(H,21,26).
What are the key properties of N-(3-fluoro-4-methylphenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide?
N-(3-fluoro-4-methylphenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide has a molecular weight of 399.45 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)butanamide is sourced from PubChem (CID 15988297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).