(4R)-1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine

C27H27N3OS — CID 136677510

IUPAC(4R)-1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
SMILESCCCOc1ccc([C@H]2SCCNc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1
InChIInChI=1S/C27H27N3OS/c1-2-18-31-23-15-13-21(14-16-23)26-24-25(20-9-5-3-6-10-20)29-30(22-11-7-4-8-12-22)27(24)28-17-19-32-26/h3-16,26,28H,2,17-19H2,1H3/t26-/m1/s1
InChIKeyOFOAFMXMHMVAAB-AREMUKBSSA-N
MW441.60 g/mol
LogP6.58
Rot. Bonds6

About (4R)-1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine

(4R)-1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine (PubChem CID 136677510) has the molecular formula C27H27N3OS and a molecular weight of 441.60 g/mol. Its IUPAC name is (4R)-1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine.

Molecular Properties

Compound Name(4R)-1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
PubChem CID136677510
Molecular FormulaC27H27N3OS
Molecular Weight441.60 g/mol
Exact Mass441.19
IUPAC Name(4R)-1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
SMILESCCCOc1ccc([C@H]2SCCNc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1
InChIInChI=1S/C27H27N3OS/c1-2-18-31-23-15-13-21(14-16-23)26-24-25(20-9-5-3-6-10-20)29-30(22-11-7-4-8-12-22)27(24)28-17-19-32-26/h3-16,26,28H,2,17-19H2,1H3/t26-/m1/s1
InChIKeyOFOAFMXMHMVAAB-AREMUKBSSA-N
XLogP6.58
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
CID 135584539
4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
CID 135584536
(4S)-4-(4-methoxyphenyl)-1,3-diphenyl-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine
CID 136677503
(4S)-4-(4-ethoxyphenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 2047155
4-(4-butoxyphenyl)-3-methyl-1-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 2941709
4-(4-nitrophenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 2900180
(4R)-3-methyl-1-phenyl-4-(4-phenylmethoxyphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 1314984
1-(4,6-dimethylpyrimidin-2-yl)-4-(4-methoxyphenyl)-3-phenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135893207
(4R)-4-(4-methoxyphenyl)-1,3-diphenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 1480140
4-(4-ethoxyphenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135620961
4-(4-ethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 135823589
(4S)-4-(4-methoxyphenyl)-1-(4-methylphenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909863

Frequently Asked Questions

What is the IUPAC name of (4R)-1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?
The IUPAC name of (4R)-1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine (CID 136677510) is (4R)-1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine.
What is the SMILES notation for (4R)-1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?
The canonical SMILES for (4R)-1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine is CCCOc1ccc([C@H]2SCCNc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1.
What is the InChIKey of (4R)-1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?
The InChIKey is OFOAFMXMHMVAAB-AREMUKBSSA-N. The full InChI is InChI=1S/C27H27N3OS/c1-2-18-31-23-15-13-21(14-16-23)26-24-25(20-9-5-3-6-10-20)29-30(22-11-7-4-8-12-22)27(24)28-17-19-32-26/h3-16,26,28H,2,17-19H2,1H3/t26-/m1/s1.
What are the key properties of (4R)-1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine?
(4R)-1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine has a molecular weight of 441.60 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1,3-diphenyl-4-(4-propoxyphenyl)-4,6,7,8-tetrahydropyrazolo[5,4-e][1,4]thiazepine is sourced from PubChem (CID 136677510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).