3-methyl-4-(4-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C21H22N4O2S — CID 135634563

IUPAC3-methyl-4-(4-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ccccn2)c2c1C(c1ccc(OC(C)C)cc1)SCC(=O)N2
InChIInChI=1S/C21H22N4O2S/c1-13(2)27-16-9-7-15(8-10-16)20-19-14(3)24-25(17-6-4-5-11-22-17)21(19)23-18(26)12-28-20/h4-11,13,20H,12H2,1-3H3,(H,23,26)
InChIKeyAFXQBBAUCZVOHK-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.14
Rot. Bonds4

About 3-methyl-4-(4-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

3-methyl-4-(4-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135634563) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 3-methyl-4-(4-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name3-methyl-4-(4-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135634563
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC Name3-methyl-4-(4-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1nn(-c2ccccn2)c2c1C(c1ccc(OC(C)C)cc1)SCC(=O)N2
InChIInChI=1S/C21H22N4O2S/c1-13(2)27-16-9-7-15(8-10-16)20-19-14(3)24-25(17-6-4-5-11-22-17)21(19)23-18(26)12-28-20/h4-11,13,20H,12H2,1-3H3,(H,23,26)
InChIKeyAFXQBBAUCZVOHK-UHFFFAOYSA-N
XLogP4.14
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-3-methyl-4-(3-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669794
(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
4-(3,5-dimethoxyphenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135658754
4-[(4R)-3-methyl-7-oxo-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-4-yl]benzoic acid
CID 136667117
1-(4-fluorophenyl)-3-methyl-4-(4-propan-2-yloxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135893263
4-(2,4-dimethoxyphenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135635423
(4S)-3-methyl-4-[4-(2-methylpropoxy)phenyl]-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950760
(4R)-3-methyl-4-[4-(2-methylpropoxy)phenyl]-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950761
(4S)-3-methyl-4-(4-propan-2-yloxyphenyl)-1-(7H-purin-6-yl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135898214
(4R)-4-(3-methoxy-4-propan-2-yloxyphenyl)-3-methyl-1-pyrimidin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135950629
(4S)-4-(4-ethoxyphenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136871630
(4R)-4-(2,3-difluorophenyl)-3-methyl-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669694

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 3-methyl-4-(4-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135634563) is 3-methyl-4-(4-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 3-methyl-4-(4-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 3-methyl-4-(4-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1nn(-c2ccccn2)c2c1C(c1ccc(OC(C)C)cc1)SCC(=O)N2.
What is the InChIKey of 3-methyl-4-(4-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is AFXQBBAUCZVOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-13(2)27-16-9-7-15(8-10-16)20-19-14(3)24-25(17-6-4-5-11-22-17)21(19)23-18(26)12-28-20/h4-11,13,20H,12H2,1-3H3,(H,23,26).
What are the key properties of 3-methyl-4-(4-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
3-methyl-4-(4-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 394.50 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-propan-2-yloxyphenyl)-1-pyridin-2-yl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135634563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).