(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

C23H27N5O4S — CID 97425695

IUPAC(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCOc1ccc(-c2[nH]ncc2[C@H]2SCC(=O)Nc3c2c(=O)[nH]n3[C@H]2CCOC(C)(C)C2)cc1
InChIInChI=1S/C23H27N5O4S/c1-23(2)10-14(8-9-32-23)28-21-18(22(30)27-28)20(33-12-17(29)25-21)16-11-24-26-19(16)13-4-6-15(31-3)7-5-13/h4-7,11,14,20H,8-10,12H2,1-3H3,(H,24,26)(H,25,29)(H,27,30)/t14-,20+/m0/s1
InChIKeyBIHCPASWYDMXNX-VBKZILBWSA-N
MW469.57 g/mol
LogP3.48
Rot. Bonds4

About (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione

(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (PubChem CID 97425695) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.

Molecular Properties

Compound Name(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
PubChem CID97425695
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC Name(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
SMILESCOc1ccc(-c2[nH]ncc2[C@H]2SCC(=O)Nc3c2c(=O)[nH]n3[C@H]2CCOC(C)(C)C2)cc1
InChIInChI=1S/C23H27N5O4S/c1-23(2)10-14(8-9-32-23)28-21-18(22(30)27-28)20(33-12-17(29)25-21)16-11-24-26-19(16)13-4-6-15(31-3)7-5-13/h4-7,11,14,20H,8-10,12H2,1-3H3,(H,24,26)(H,25,29)(H,27,30)/t14-,20+/m0/s1
InChIKeyBIHCPASWYDMXNX-VBKZILBWSA-N
XLogP3.48
TPSA114.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-1-(thian-4-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426314
(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(2,4,5-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97425923
(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 1409781
(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(2-methoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 1409779
(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-(2,3,4-trimethoxyphenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426626
(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(2,3,4-trifluorophenyl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426783
1-(2,2-dimethyloxan-4-yl)-4-(2-methylpyrazol-3-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 91640322
(4R)-4-(3-chloro-2-fluorophenyl)-1-[(4S)-2,2-dimethyloxan-4-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97425841
(4S)-4-(3-chloro-2-fluorophenyl)-1-[(4R)-2,2-dimethyloxan-4-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97425842
(4S)-1-[(4R)-2,2-dimethyloxan-4-yl]-4-thiophen-2-yl-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426504
(4S)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426211
(4S)-4-(3-bromophenyl)-1-[(4R)-2,2-dimethyloxan-4-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione
CID 97426142

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The IUPAC name of (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione (CID 97425695) is (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione.
What is the SMILES notation for (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The canonical SMILES for (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is COc1ccc(-c2[nH]ncc2[C@H]2SCC(=O)Nc3c2c(=O)[nH]n3[C@H]2CCOC(C)(C)C2)cc1.
What is the InChIKey of (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
The InChIKey is BIHCPASWYDMXNX-VBKZILBWSA-N. The full InChI is InChI=1S/C23H27N5O4S/c1-23(2)10-14(8-9-32-23)28-21-18(22(30)27-28)20(33-12-17(29)25-21)16-11-24-26-19(16)13-4-6-15(31-3)7-5-13/h4-7,11,14,20H,8-10,12H2,1-3H3,(H,24,26)(H,25,29)(H,27,30)/t14-,20+/m0/s1.
What are the key properties of (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione?
(4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione has a molecular weight of 469.57 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[(4S)-2,2-dimethyloxan-4-yl]-4-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-4,8-dihydro-2H-pyrazolo[3,4-e][1,4]thiazepine-3,7-dione is sourced from PubChem (CID 97425695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).