(5S)-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one

C26H24FN5O4S — CID 176770019

IUPAC(5S)-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESCc1nc(C(=O)N2CCOCC2)sc1Oc1ccc(-n2nc3n(c2=O)[C@H](c2ccccc2)CC3)cc1F
InChIInChI=1S/C26H24FN5O4S/c1-16-25(37-23(28-16)24(33)30-11-13-35-14-12-30)36-21-9-7-18(15-19(21)27)32-26(34)31-20(8-10-22(31)29-32)17-5-3-2-4-6-17/h2-7,9,15,20H,8,10-14H2,1H3/t20-/m0/s1
InChIKeyLLYYNOAMQPRRLG-FQEVSTJZSA-N
MW521.57 g/mol
LogP3.74
Rot. Bonds5

About (5S)-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one

(5S)-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (PubChem CID 176770019) has the molecular formula C26H24FN5O4S and a molecular weight of 521.57 g/mol. Its IUPAC name is (5S)-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one.

Molecular Properties

Compound Name(5S)-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
PubChem CID176770019
Molecular FormulaC26H24FN5O4S
Molecular Weight521.57 g/mol
Exact Mass521.15
IUPAC Name(5S)-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESCc1nc(C(=O)N2CCOCC2)sc1Oc1ccc(-n2nc3n(c2=O)[C@H](c2ccccc2)CC3)cc1F
InChIInChI=1S/C26H24FN5O4S/c1-16-25(37-23(28-16)24(33)30-11-13-35-14-12-30)36-21-9-7-18(15-19(21)27)32-26(34)31-20(8-10-22(31)29-32)17-5-3-2-4-6-17/h2-7,9,15,20H,8,10-14H2,1H3/t20-/m0/s1
InChIKeyLLYYNOAMQPRRLG-FQEVSTJZSA-N
XLogP3.74
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (5S)-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one with MolForge

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Related Compounds

5-[2-chloro-4-[(5S)-3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl]phenoxy]-4-methyl-1,3-thiazole-2-carboxamide
CID 176770071
methyl 5-[[3-fluoro-5-(3-oxo-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-2-yl)-2-pyridinyl]oxy]-4-methyl-1,3-thiazole-2-carboxylate
CID 172552770
4-[(2,6-difluorophenyl)methyl]-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-1,2,4-triazol-3-one
CID 176769808
2-[4-[[2-(3-amino-3-methylazetidine-1-carbonyl)-4-methyl-1,3-thiazol-5-yl]oxy]-3-fluorophenyl]-4-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-one
CID 176770015
[5-(2-fluoro-4-nitrophenoxy)-4-methyl-1-phenylpyrazol-3-yl]-morpholin-4-ylmethanone
CID 42812056
2-(3-chloro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione
CID 42836400
(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-morpholin-4-ylmethanone
CID 617776
2-(3,4-dimethoxyphenyl)-4-[(4-methylphenyl)methyl]-6-(morpholine-4-carbonyl)-1,2,4-triazine-3,5-dione
CID 42836241
4-benzyl-6-(morpholine-4-carbonyl)-2-phenyl-1,2,4-triazine-3,5-dione
CID 46004301
2-[4-[(2-bromo-4-methyl-1,3-thiazol-5-yl)oxy]-3-fluorophenyl]-4H-1,2,4-triazol-3-one
CID 172552686
(4S)-4-(3-fluorophenyl)-6-methyl-5-(morpholine-4-carbonyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 886722
[1-(3-chloro-4-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 39347640

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The IUPAC name of (5S)-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (CID 176770019) is (5S)-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one.
What is the SMILES notation for (5S)-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The canonical SMILES for (5S)-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is Cc1nc(C(=O)N2CCOCC2)sc1Oc1ccc(-n2nc3n(c2=O)[C@H](c2ccccc2)CC3)cc1F.
What is the InChIKey of (5S)-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The InChIKey is LLYYNOAMQPRRLG-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H24FN5O4S/c1-16-25(37-23(28-16)24(33)30-11-13-35-14-12-30)36-21-9-7-18(15-19(21)27)32-26(34)31-20(8-10-22(31)29-32)17-5-3-2-4-6-17/h2-7,9,15,20H,8,10-14H2,1H3/t20-/m0/s1.
What are the key properties of (5S)-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
(5S)-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one has a molecular weight of 521.57 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[3-fluoro-4-[[4-methyl-2-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]oxy]phenyl]-5-phenyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is sourced from PubChem (CID 176770019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).