2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide

C18H20F2N4O3S2 — CID 67168476

IUPAC2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1csc(SCC(=O)NCC2CN(Cc3ccc(F)c(F)c3)CCO2)n1
InChIInChI=1S/C18H20F2N4O3S2/c19-13-2-1-11(5-14(13)20)7-24-3-4-27-12(8-24)6-22-16(25)10-29-18-23-15(9-28-18)17(21)26/h1-2,5,9,12H,3-4,6-8,10H2,(H2,21,26)(H,22,25)
InChIKeyZESOBTFCFYZIGX-UHFFFAOYSA-N
MW442.51 g/mol
LogP1.63
Rot. Bonds8

About 2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide

2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide (PubChem CID 67168476) has the molecular formula C18H20F2N4O3S2 and a molecular weight of 442.51 g/mol. Its IUPAC name is 2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide
PubChem CID67168476
Molecular FormulaC18H20F2N4O3S2
Molecular Weight442.51 g/mol
Exact Mass442.09
IUPAC Name2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1csc(SCC(=O)NCC2CN(Cc3ccc(F)c(F)c3)CCO2)n1
InChIInChI=1S/C18H20F2N4O3S2/c19-13-2-1-11(5-14(13)20)7-24-3-4-27-12(8-24)6-22-16(25)10-29-18-23-15(9-28-18)17(21)26/h1-2,5,9,12H,3-4,6-8,10H2,(H2,21,26)(H,22,25)
InChIKeyZESOBTFCFYZIGX-UHFFFAOYSA-N
XLogP1.63
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 51.63
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
4-[2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]benzoic acid
CID 67168631
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
N-(2-amino-2-oxoethyl)-2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide
CID 57450128
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-[[(2S)-4-[(4-chloro-3-fluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 59009172
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
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
ethyl 2-[2-[2-[[4-[(4-chlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 67168673
6-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylpyridazine-3-carboxamide
CID 59009186

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide (CID 67168476) is 2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide is NC(=O)c1csc(SCC(=O)NCC2CN(Cc3ccc(F)c(F)c3)CCO2)n1.
What is the InChIKey of 2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide?
The InChIKey is ZESOBTFCFYZIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O3S2/c19-13-2-1-11(5-14(13)20)7-24-3-4-27-12(8-24)6-22-16(25)10-29-18-23-15(9-28-18)17(21)26/h1-2,5,9,12H,3-4,6-8,10H2,(H2,21,26)(H,22,25).
What are the key properties of 2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide?
2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide has a molecular weight of 442.51 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67168476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).