(4S)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

C19H20N4O4S — CID 136669688

IUPAC(4S)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cc([C@@H]2SCC(=O)Nc3[nH]ncc32)ccc1OCc1c(C)noc1C
InChIInChI=1S/C19H20N4O4S/c1-10-14(11(2)27-23-10)8-26-15-5-4-12(6-16(15)25-3)18-13-7-20-22-19(13)21-17(24)9-28-18/h4-7,18H,8-9H2,1-3H3,(H2,20,21,22,24)/t18-/m0/s1
InChIKeyRFZIHPFUEJFSQC-SFHVURJKSA-N
MW400.46 g/mol
LogP3.38
Rot. Bonds5

About (4S)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one

(4S)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 136669688) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is (4S)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name(4S)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID136669688
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name(4S)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCOc1cc([C@@H]2SCC(=O)Nc3[nH]ncc32)ccc1OCc1c(C)noc1C
InChIInChI=1S/C19H20N4O4S/c1-10-14(11(2)27-23-10)8-26-15-5-4-12(6-16(15)25-3)18-13-7-20-22-19(13)21-17(24)9-28-18/h4-7,18H,8-9H2,1-3H3,(H2,20,21,22,24)/t18-/m0/s1
InChIKeyRFZIHPFUEJFSQC-SFHVURJKSA-N
XLogP3.38
TPSA102.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-4-(3,4,5-trimethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135930997
4-[3-methoxy-4-(pyridin-2-ylmethoxy)phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 163216555
4-(4-phenylmethoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654248
methyl 2-[[2-methoxy-4-(6-oxo-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-4-yl)phenoxy]methyl]benzoate
CID 163216602
(4S)-4-[4-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135901696
4-(4-chlorophenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654043
4-[3-(2-methylpropoxy)phenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654397
4-phenyl-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135654175
(4S)-4-[3-[(3-chlorophenyl)methoxy]-4-methoxyphenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135902867
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanol
CID 28782952
(4S)-4-(3-prop-2-ynoxyphenyl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135902016
(4S)-4-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135968794

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of (4S)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one (CID 136669688) is (4S)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for (4S)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for (4S)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is COc1cc([C@@H]2SCC(=O)Nc3[nH]ncc32)ccc1OCc1c(C)noc1C.
What is the InChIKey of (4S)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is RFZIHPFUEJFSQC-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-10-14(11(2)27-23-10)8-26-15-5-4-12(6-16(15)25-3)18-13-7-20-22-19(13)21-17(24)9-28-18/h4-7,18H,8-9H2,1-3H3,(H2,20,21,22,24)/t18-/m0/s1.
What are the key properties of (4S)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one?
(4S)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 400.46 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-4,8-dihydro-1H-pyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 136669688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).