4-[4-(dimethylamino)phenyl]-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C22H24N4OS — CID 135546839

IUPAC4-[4-(dimethylamino)phenyl]-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1ccccc1-n1nc(C)c2c1NC(=O)CSC2c1ccc(N(C)C)cc1
InChIInChI=1S/C22H24N4OS/c1-14-7-5-6-8-18(14)26-22-20(15(2)24-26)21(28-13-19(27)23-22)16-9-11-17(12-10-16)25(3)4/h5-12,21H,13H2,1-4H3,(H,23,27)
InChIKeyHBDPOSUTPAPTLA-UHFFFAOYSA-N
MW392.53 g/mol
LogP4.33
Rot. Bonds3

About 4-[4-(dimethylamino)phenyl]-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

4-[4-(dimethylamino)phenyl]-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135546839) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135546839
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name4-[4-(dimethylamino)phenyl]-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1ccccc1-n1nc(C)c2c1NC(=O)CSC2c1ccc(N(C)C)cc1
InChIInChI=1S/C22H24N4OS/c1-14-7-5-6-8-18(14)26-22-20(15(2)24-26)21(28-13-19(27)23-22)16-9-11-17(12-10-16)25(3)4/h5-12,21H,13H2,1-4H3,(H,23,27)
InChIKeyHBDPOSUTPAPTLA-UHFFFAOYSA-N
XLogP4.33
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(dimethylamino)phenyl]-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823658
(4S)-4-(4-ethoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871630
(4R)-4-[4-(dimethylamino)phenyl]-1-(4-fluorophenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807561
(4R)-4-(2-chlorophenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807687
(4S)-3-methyl-1-(2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136887953
(4R)-4-(2-methoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807692
(4R)-1-(2-chlorophenyl)-3-methyl-4-(4-methylsulfanylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807573
1-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823654
(4S)-4-[4-(diethylamino)phenyl]-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807564
(4R)-1-(2-chlorophenyl)-4-(3-hydroxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807467
1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823406
(4S)-3-methyl-4-(4-propan-2-ylphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669706

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-[4-(dimethylamino)phenyl]-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135546839) is 4-[4-(dimethylamino)phenyl]-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1ccccc1-n1nc(C)c2c1NC(=O)CSC2c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is HBDPOSUTPAPTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-14-7-5-6-8-18(14)26-22-20(15(2)24-26)21(28-13-19(27)23-22)16-9-11-17(12-10-16)25(3)4/h5-12,21H,13H2,1-4H3,(H,23,27).
What are the key properties of 4-[4-(dimethylamino)phenyl]-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-[4-(dimethylamino)phenyl]-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 392.53 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135546839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).