N-[[(2S)-4-[(3-chloro-4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(4-cyano-1,3-thiazol-2-yl)sulfanyl]acetamide

C18H18ClFN4O2S2 — CID 67168748

IUPACN-[[(2S)-4-[(3-chloro-4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(4-cyano-1,3-thiazol-2-yl)sulfanyl]acetamide
SMILESN#Cc1csc(SCC(=O)NC[C@H]2CN(Cc3ccc(F)c(Cl)c3)CCO2)n1
InChIInChI=1S/C18H18ClFN4O2S2/c19-15-5-12(1-2-16(15)20)8-24-3-4-26-14(9-24)7-22-17(25)11-28-18-23-13(6-21)10-27-18/h1-2,5,10,14H,3-4,7-9,11H2,(H,22,25)/t14-/m0/s1
InChIKeyPIOLNQOCNBYSIU-AWEZNQCLSA-N
MW440.95 g/mol
LogP2.92
Rot. Bonds7

About N-[[(2S)-4-[(3-chloro-4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(4-cyano-1,3-thiazol-2-yl)sulfanyl]acetamide

N-[[(2S)-4-[(3-chloro-4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(4-cyano-1,3-thiazol-2-yl)sulfanyl]acetamide (PubChem CID 67168748) has the molecular formula C18H18ClFN4O2S2 and a molecular weight of 440.95 g/mol. Its IUPAC name is N-[[(2S)-4-[(3-chloro-4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(4-cyano-1,3-thiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[(2S)-4-[(3-chloro-4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(4-cyano-1,3-thiazol-2-yl)sulfanyl]acetamide
PubChem CID67168748
Molecular FormulaC18H18ClFN4O2S2
Molecular Weight440.95 g/mol
Exact Mass440.05
IUPAC NameN-[[(2S)-4-[(3-chloro-4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(4-cyano-1,3-thiazol-2-yl)sulfanyl]acetamide
SMILESN#Cc1csc(SCC(=O)NC[C@H]2CN(Cc3ccc(F)c(Cl)c3)CCO2)n1
InChIInChI=1S/C18H18ClFN4O2S2/c19-15-5-12(1-2-16(15)20)8-24-3-4-26-14(9-24)7-22-17(25)11-28-18-23-13(6-21)10-27-18/h1-2,5,10,14H,3-4,7-9,11H2,(H,22,25)/t14-/m0/s1
InChIKeyPIOLNQOCNBYSIU-AWEZNQCLSA-N
XLogP2.92
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.95
LogP ≤ 52.92
H-Bond Donors ≤ 51
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
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
2-[2-[2-[[4-[(4-chlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetic acid
CID 67169927
2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-N-ethyl-1,3-thiazole-4-carboxamide
CID 67170018
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-(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-[[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
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
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
ethyl 2-[2-[2-[[4-[(4-chlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 67168673
2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-methyl-1,3-thiazole-4-carboxylic acid
CID 57450139

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-[(3-chloro-4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(4-cyano-1,3-thiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[[(2S)-4-[(3-chloro-4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(4-cyano-1,3-thiazol-2-yl)sulfanyl]acetamide (CID 67168748) is N-[[(2S)-4-[(3-chloro-4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(4-cyano-1,3-thiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[[(2S)-4-[(3-chloro-4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(4-cyano-1,3-thiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[[(2S)-4-[(3-chloro-4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(4-cyano-1,3-thiazol-2-yl)sulfanyl]acetamide is N#Cc1csc(SCC(=O)NC[C@H]2CN(Cc3ccc(F)c(Cl)c3)CCO2)n1.
What is the InChIKey of N-[[(2S)-4-[(3-chloro-4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(4-cyano-1,3-thiazol-2-yl)sulfanyl]acetamide?
The InChIKey is PIOLNQOCNBYSIU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18ClFN4O2S2/c19-15-5-12(1-2-16(15)20)8-24-3-4-26-14(9-24)7-22-17(25)11-28-18-23-13(6-21)10-27-18/h1-2,5,10,14H,3-4,7-9,11H2,(H,22,25)/t14-/m0/s1.
What are the key properties of N-[[(2S)-4-[(3-chloro-4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(4-cyano-1,3-thiazol-2-yl)sulfanyl]acetamide?
N-[[(2S)-4-[(3-chloro-4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(4-cyano-1,3-thiazol-2-yl)sulfanyl]acetamide has a molecular weight of 440.95 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-[(3-chloro-4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-[(4-cyano-1,3-thiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 67168748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).