[(5S)-5-[(3,5-difluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone

C22H26F2N4OS — CID 26226301

IUPAC[(5S)-5-[(3,5-difluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
SMILESC=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCc1cc(F)cc(F)c1)C2
InChIInChI=1S/C22H26F2N4OS/c1-2-5-28-20-4-3-18(25-14-15-10-16(23)12-17(24)11-15)13-19(20)21(26-28)22(29)27-6-8-30-9-7-27/h2,10-12,18,25H,1,3-9,13-14H2/t18-/m0/s1
InChIKeyHBGNDSMYAHXGFM-SFHVURJKSA-N
MW432.54 g/mol
LogP3.18
Rot. Bonds6

About [(5S)-5-[(3,5-difluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone

[(5S)-5-[(3,5-difluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone (PubChem CID 26226301) has the molecular formula C22H26F2N4OS and a molecular weight of 432.54 g/mol. Its IUPAC name is [(5S)-5-[(3,5-difluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[(5S)-5-[(3,5-difluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
PubChem CID26226301
Molecular FormulaC22H26F2N4OS
Molecular Weight432.54 g/mol
Exact Mass432.18
IUPAC Name[(5S)-5-[(3,5-difluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
SMILESC=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCc1cc(F)cc(F)c1)C2
InChIInChI=1S/C22H26F2N4OS/c1-2-5-28-20-4-3-18(25-14-15-10-16(23)12-17(24)11-15)13-19(20)21(26-28)22(29)27-6-8-30-9-7-27/h2,10-12,18,25H,1,3-9,13-14H2/t18-/m0/s1
InChIKeyHBGNDSMYAHXGFM-SFHVURJKSA-N
XLogP3.18
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(5R)-5-[(4-fluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 26225774
[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45159664
[(5S)-5-[(3-fluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 26134232
[5-[2-(2-fluorophenyl)ethylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45163584
[5-(cyclohexylmethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45163550
[(5S)-1-ethyl-5-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 26145167
[5-(2,3-dihydro-1H-inden-2-ylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45162887
[(5S)-5-[(3-fluoro-4-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 26222813
(5-hydroxy-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl)-thiomorpholin-4-ylmethanone
CID 131889576
[1-prop-2-enyl-5-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164851
[5-[(3-methylphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45163692
[5-[(2-fluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 45160775

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[(3,5-difluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [(5S)-5-[(3,5-difluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone (CID 26226301) is [(5S)-5-[(3,5-difluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [(5S)-5-[(3,5-difluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [(5S)-5-[(3,5-difluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone is C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCc1cc(F)cc(F)c1)C2.
What is the InChIKey of [(5S)-5-[(3,5-difluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
The InChIKey is HBGNDSMYAHXGFM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26F2N4OS/c1-2-5-28-20-4-3-18(25-14-15-10-16(23)12-17(24)11-15)13-19(20)21(26-28)22(29)27-6-8-30-9-7-27/h2,10-12,18,25H,1,3-9,13-14H2/t18-/m0/s1.
What are the key properties of [(5S)-5-[(3,5-difluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone?
[(5S)-5-[(3,5-difluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone has a molecular weight of 432.54 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[(3,5-difluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 26226301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).