N-[(4-ethylphenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide

C25H28N4O2S — CID 20947816

IUPACN-[(4-ethylphenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide
SMILESCCc1ccc(CNC(=O)CCCN2C(=O)CSc3c2c(C)nn3-c2ccccc2)cc1
InChIInChI=1S/C25H28N4O2S/c1-3-19-11-13-20(14-12-19)16-26-22(30)10-7-15-28-23(31)17-32-25-24(28)18(2)27-29(25)21-8-5-4-6-9-21/h4-6,8-9,11-14H,3,7,10,15-17H2,1-2H3,(H,26,30)
InChIKeyUVCREAAFASSDOQ-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.28
Rot. Bonds8

About N-[(4-ethylphenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide

N-[(4-ethylphenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide (PubChem CID 20947816) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide
PubChem CID20947816
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC NameN-[(4-ethylphenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide
SMILESCCc1ccc(CNC(=O)CCCN2C(=O)CSc3c2c(C)nn3-c2ccccc2)cc1
InChIInChI=1S/C25H28N4O2S/c1-3-19-11-13-20(14-12-19)16-26-22(30)10-7-15-28-23(31)17-32-25-24(28)18(2)27-29(25)21-8-5-4-6-9-21/h4-6,8-9,11-14H,3,7,10,15-17H2,1-2H3,(H,26,30)
InChIKeyUVCREAAFASSDOQ-UHFFFAOYSA-N
XLogP4.28
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(azepan-1-yl)-2-oxoethyl]-3-methyl-1-phenylpyrazolo[5,4-b][1,4]thiazin-5-one
CID 20947771
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CID 20947727
N-benzyl-4-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)butanamide
CID 6625425
(4R)-3-methyl-5-(3-methylbutyl)-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
CID 92873149
3-(7-ethyl-3-methyl-6-oxo-1-phenylpyrazolo[4,5-b]pyrazin-5-yl)-N-[(4-ethylphenyl)methyl]propanamide
CID 20961209
N-[(4-chlorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 40722802
N-(3-ethoxypropyl)-4-(3-methyl-1-phenyl-5,6-dihydropyrazolo[5,4-b][1,4]thiazin-4-yl)-4-oxobutanamide
CID 20956811
(4S)-5-(3,4-dimethoxyphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
CID 98220063
N-[(4-ethylphenyl)methyl]-2-(9-oxo-7-thia-2,10-diazatricyclo[9.4.0.02,6]pentadeca-1(15),3,5,11,13-pentaen-10-yl)acetamide
CID 22575300
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-ethylphenyl)acetamide
CID 99632483
N-[(4-chlorophenyl)methyl]-3-(7-ethyl-3-methyl-6-oxo-1-phenylpyrazolo[4,5-b]pyrazin-5-yl)propanamide
CID 46346260
N-[(4-bromophenyl)methyl]-3-(7-ethyl-3-methyl-6-oxo-1-phenylpyrazolo[4,5-b]pyrazin-5-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide?
The IUPAC name of N-[(4-ethylphenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide (CID 20947816) is N-[(4-ethylphenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide is CCc1ccc(CNC(=O)CCCN2C(=O)CSc3c2c(C)nn3-c2ccccc2)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide?
The InChIKey is UVCREAAFASSDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-3-19-11-13-20(14-12-19)16-26-22(30)10-7-15-28-23(31)17-32-25-24(28)18(2)27-29(25)21-8-5-4-6-9-21/h4-6,8-9,11-14H,3,7,10,15-17H2,1-2H3,(H,26,30).
What are the key properties of N-[(4-ethylphenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide?
N-[(4-ethylphenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide has a molecular weight of 448.59 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-4-(3-methyl-5-oxo-1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)butanamide is sourced from PubChem (CID 20947816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).