N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide

C25H23FN4O3S — CID 154062093

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide
SMILESCc1c(CNC(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3cccc(F)c3)O4)s2)cnn1C
InChIInChI=1S/C25H23FN4O3S/c1-15-18(13-29-30(15)2)12-27-24(31)23-14-28-25(34-23)32-20-7-9-22-17(11-20)6-8-21(33-22)16-4-3-5-19(26)10-16/h3-5,7,9-11,13-14,21H,6,8,12H2,1-2H3,(H,27,31)/t21-/m0/s1
InChIKeyHDMQSEMMPIULPV-NRFANRHFSA-N
MW478.55 g/mol
LogP5.11
Rot. Bonds6

About N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide

N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide (PubChem CID 154062093) has the molecular formula C25H23FN4O3S and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide
PubChem CID154062093
Molecular FormulaC25H23FN4O3S
Molecular Weight478.55 g/mol
Exact Mass478.15
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide
SMILESCc1c(CNC(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3cccc(F)c3)O4)s2)cnn1C
InChIInChI=1S/C25H23FN4O3S/c1-15-18(13-29-30(15)2)12-27-24(31)23-14-28-25(34-23)32-20-7-9-22-17(11-20)6-8-21(33-22)16-4-3-5-19(26)10-16/h3-5,7,9-11,13-14,21H,6,8,12H2,1-2H3,(H,27,31)/t21-/m0/s1
InChIKeyHDMQSEMMPIULPV-NRFANRHFSA-N
XLogP5.11
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-(3-hydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
CID 91754838
2-methyl-N-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methyl]pyrazole-3-carboxamide
CID 91754807
N-[(2-chloro-4-pyridinyl)methyl]-2-[[2-(5-fluoro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide
CID 91754857
(2R)-2-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 71292751
N-[(2S)-2-aminocyclopropyl]-2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide
CID 91754875
ethyl (2S)-2-[[2-[(2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazole-5-carbonyl]amino]propanoate
CID 71292990
methyl 2-[[2-[[(2R)-2-pyridin-3-yl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]propanoate
CID 71293016
2-[[2-(2,6-dimethylphenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid
CID 71292856
2-[[2-(2,5-difluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylic acid
CID 71292985
methyl 2-[[2-(6-chloro-3-pyridinyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxylate
CID 89427355
methyl 2-[[2-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]-1,3-thiazol-5-yl]methylamino]acetate
CID 71292735
2-[[2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]pyridine
CID 142675808

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide (CID 154062093) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide is Cc1c(CNC(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3cccc(F)c3)O4)s2)cnn1C.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide?
The InChIKey is HDMQSEMMPIULPV-NRFANRHFSA-N. The full InChI is InChI=1S/C25H23FN4O3S/c1-15-18(13-29-30(15)2)12-27-24(31)23-14-28-25(34-23)32-20-7-9-22-17(11-20)6-8-21(33-22)16-4-3-5-19(26)10-16/h3-5,7,9-11,13-14,21H,6,8,12H2,1-2H3,(H,27,31)/t21-/m0/s1.
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide has a molecular weight of 478.55 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 154062093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).