4-[2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoic acid

C24H23F2N3O4S2 — CID 67168631

IUPAC4-[2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(CSc1nc(-c2ccc(C(=O)O)cc2)cs1)NCC1CN(Cc2ccc(F)c(F)c2)CCO1
InChIInChI=1S/C24H23F2N3O4S2/c25-19-6-1-15(9-20(19)26)11-29-7-8-33-18(12-29)10-27-22(30)14-35-24-28-21(13-34-24)16-2-4-17(5-3-16)23(31)32/h1-6,9,13,18H,7-8,10-12,14H2,(H,27,30)(H,31,32)
InChIKeySQSWQIOKHPWCKH-UHFFFAOYSA-N
MW519.60 g/mol
LogP3.90
Rot. Bonds9

About 4-[2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoic acid

4-[2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoic acid (PubChem CID 67168631) has the molecular formula C24H23F2N3O4S2 and a molecular weight of 519.60 g/mol. Its IUPAC name is 4-[2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoic acid
PubChem CID67168631
Molecular FormulaC24H23F2N3O4S2
Molecular Weight519.60 g/mol
Exact Mass519.11
IUPAC Name4-[2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(CSc1nc(-c2ccc(C(=O)O)cc2)cs1)NCC1CN(Cc2ccc(F)c(F)c2)CCO1
InChIInChI=1S/C24H23F2N3O4S2/c25-19-6-1-15(9-20(19)26)11-29-7-8-33-18(12-29)10-27-22(30)14-35-24-28-21(13-34-24)16-2-4-17(5-3-16)23(31)32/h1-6,9,13,18H,7-8,10-12,14H2,(H,27,30)(H,31,32)
InChIKeySQSWQIOKHPWCKH-UHFFFAOYSA-N
XLogP3.90
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[[(2S)-4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxylic acid
CID 59009203
N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[[4-(5-methyl-1H-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 67170257
2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide
CID 67168476
2-[2-[2-[[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 59009172
N-[[(2S)-4-[(3-chloro-4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(4-cyano-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 67168748
2-[2-[2-[[4-[(4-chlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 67169927
N-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(6-oxo-1H-pyridazin-3-yl)sulfanyl]acetamide
CID 57450145
2-[[4-[3-[(3S)-3-aminooxiran-2-yl]-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide
CID 147222641
2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-N-ethyl-1,3-thiazole-4-carboxamide
CID 67170018
2-[2-[2-[[4-[(3-fluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 67170583
N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 25495540
methyl 2-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-2-methylpropanoate
CID 67170204

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 4-[2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoic acid (CID 67168631) is 4-[2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 4-[2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoic acid is O=C(CSc1nc(-c2ccc(C(=O)O)cc2)cs1)NCC1CN(Cc2ccc(F)c(F)c2)CCO1.
What is the InChIKey of 4-[2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is SQSWQIOKHPWCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O4S2/c25-19-6-1-15(9-20(19)26)11-29-7-8-33-18(12-29)10-27-22(30)14-35-24-28-21(13-34-24)16-2-4-17(5-3-16)23(31)32/h1-6,9,13,18H,7-8,10-12,14H2,(H,27,30)(H,31,32).
What are the key properties of 4-[2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoic acid?
4-[2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 519.60 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 67168631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).