1-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-3-[2-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]urea

C20H22F5N3O3S — CID 126667708

IUPAC1-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-3-[2-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]urea
SMILESO=C(Nc1cc(S(F)(F)(F)(F)F)ccc1N1CCOCC1)NC1Cc2ccccc2C1O
InChIInChI=1S/C20H22F5N3O3S/c21-32(22,23,24,25)14-5-6-18(28-7-9-31-10-8-28)16(12-14)26-20(30)27-17-11-13-3-1-2-4-15(13)19(17)29/h1-6,12,17,19,29H,7-11H2,(H2,26,27,30)
InChIKeyMVLFOPWONWNQIM-UHFFFAOYSA-N
MW479.47 g/mol
LogP4.96
Rot. Bonds4

About 1-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-3-[2-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]urea

1-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-3-[2-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]urea (PubChem CID 126667708) has the molecular formula C20H22F5N3O3S and a molecular weight of 479.47 g/mol. Its IUPAC name is 1-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-3-[2-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-3-[2-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]urea
PubChem CID126667708
Molecular FormulaC20H22F5N3O3S
Molecular Weight479.47 g/mol
Exact Mass479.13
IUPAC Name1-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-3-[2-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]urea
SMILESO=C(Nc1cc(S(F)(F)(F)(F)F)ccc1N1CCOCC1)NC1Cc2ccccc2C1O
InChIInChI=1S/C20H22F5N3O3S/c21-32(22,23,24,25)14-5-6-18(28-7-9-31-10-8-28)16(12-14)26-20(30)27-17-11-13-3-1-2-4-15(13)19(17)29/h1-6,12,17,19,29H,7-11H2,(H2,26,27,30)
InChIKeyMVLFOPWONWNQIM-UHFFFAOYSA-N
XLogP4.96
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[2-(4-hydroxypiperidin-1-yl)-5-(pentafluoro-λ6-sulfanyl)phenyl]urea
CID 126667982
1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-[2-hydroxyethyl(methyl)amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]urea
CID 126667992
1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[5-(pentafluoro-λ6-sulfanyl)-2-pyridin-4-ylphenyl]urea
CID 126667847
N-[(1R,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetamide
CID 130969150
(2S)-2-morpholin-4-yl-2,3-dihydro-1H-inden-1-ol
CID 58393444
N-(5-chloro-2-morpholin-4-ylphenyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 55559378
N-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-2-methyl-2-(oxan-4-yl)propanamide
CID 124742204
1-(2,4-difluorophenyl)-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
CID 76869001
4-[(5-chloro-2-morpholin-4-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122074142
1-(5-chloro-2-morpholin-4-ylphenyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
CID 55695180
1-(5-chloro-2-morpholin-4-ylphenyl)-3-[(3S)-oxan-3-yl]urea
CID 95291147
1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]urea
CID 138018771

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-3-[2-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]urea?
The IUPAC name of 1-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-3-[2-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]urea (CID 126667708) is 1-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-3-[2-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]urea.
What is the SMILES notation for 1-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-3-[2-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]urea?
The canonical SMILES for 1-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-3-[2-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]urea is O=C(Nc1cc(S(F)(F)(F)(F)F)ccc1N1CCOCC1)NC1Cc2ccccc2C1O.
What is the InChIKey of 1-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-3-[2-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]urea?
The InChIKey is MVLFOPWONWNQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F5N3O3S/c21-32(22,23,24,25)14-5-6-18(28-7-9-31-10-8-28)16(12-14)26-20(30)27-17-11-13-3-1-2-4-15(13)19(17)29/h1-6,12,17,19,29H,7-11H2,(H2,26,27,30).
What are the key properties of 1-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-3-[2-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]urea?
1-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-3-[2-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]urea has a molecular weight of 479.47 g/mol, XLogP of 4.96, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-3-[2-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]urea is sourced from PubChem (CID 126667708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).