3-oxo-N-(4-phenylbutan-2-yl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide

C22H25N3O2S — CID 53029332

IUPAC3-oxo-N-(4-phenylbutan-2-yl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)c1cnc2sc3c(n2c1=O)CCCCC3
InChIInChI=1S/C22H25N3O2S/c1-15(12-13-16-8-4-2-5-9-16)24-20(26)17-14-23-22-25(21(17)27)18-10-6-3-7-11-19(18)28-22/h2,4-5,8-9,14-15H,3,6-7,10-13H2,1H3,(H,24,26)
InChIKeyNKEXKZZWCHSMRB-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.78
Rot. Bonds5

About 3-oxo-N-(4-phenylbutan-2-yl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide

3-oxo-N-(4-phenylbutan-2-yl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide (PubChem CID 53029332) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-oxo-N-(4-phenylbutan-2-yl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide.

Molecular Properties

Compound Name3-oxo-N-(4-phenylbutan-2-yl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide
PubChem CID53029332
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name3-oxo-N-(4-phenylbutan-2-yl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)c1cnc2sc3c(n2c1=O)CCCCC3
InChIInChI=1S/C22H25N3O2S/c1-15(12-13-16-8-4-2-5-9-16)24-20(26)17-14-23-22-25(21(17)27)18-10-6-3-7-11-19(18)28-22/h2,4-5,8-9,14-15H,3,6-7,10-13H2,1H3,(H,24,26)
InChIKeyNKEXKZZWCHSMRB-UHFFFAOYSA-N
XLogP3.78
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-oxo-N-(2-phenylethyl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide
CID 53029324
2,3-dimethyl-5-oxo-N-(4-phenylbutan-2-yl)-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 17248437
4-oxo-N-[(2S)-2-phenylpropyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 92726344
3-methyl-5-oxo-N-[(2R)-4-phenylbutan-2-yl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 51564201
N-[(3-chlorophenyl)methyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide
CID 53029354
N-[2-(dimethylamino)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide
CID 53008103
N-cycloheptyl-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
CID 53029271
N-(3-methylsulfanylphenyl)-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 22575223
dimethyl 5-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carbonyl)amino]benzene-1,3-dicarboxylate
CID 17248468
4-(4-ethylpiperazine-1-carbonyl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-trien-3-one
CID 53029307
2-chloro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide
CID 18891470
N-[(2,5-dimethoxyphenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 22575235

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(4-phenylbutan-2-yl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide?
The IUPAC name of 3-oxo-N-(4-phenylbutan-2-yl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide (CID 53029332) is 3-oxo-N-(4-phenylbutan-2-yl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide.
What is the SMILES notation for 3-oxo-N-(4-phenylbutan-2-yl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide?
The canonical SMILES for 3-oxo-N-(4-phenylbutan-2-yl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide is CC(CCc1ccccc1)NC(=O)c1cnc2sc3c(n2c1=O)CCCCC3.
What is the InChIKey of 3-oxo-N-(4-phenylbutan-2-yl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide?
The InChIKey is NKEXKZZWCHSMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-15(12-13-16-8-4-2-5-9-16)24-20(26)17-14-23-22-25(21(17)27)18-10-6-3-7-11-19(18)28-22/h2,4-5,8-9,14-15H,3,6-7,10-13H2,1H3,(H,24,26).
What are the key properties of 3-oxo-N-(4-phenylbutan-2-yl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide?
3-oxo-N-(4-phenylbutan-2-yl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(4-phenylbutan-2-yl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide is sourced from PubChem (CID 53029332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).