2-[2-[2-[[(2S)-4-[(2,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide

C19H22Cl2N4O3S2 — CID 59009098

IUPAC2-[2-[2-[[(2S)-4-[(2,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
SMILESNC(=O)Cc1csc(SCC(=O)NC[C@H]2CN(Cc3ccc(Cl)cc3Cl)CCO2)n1
InChIInChI=1S/C19H22Cl2N4O3S2/c20-13-2-1-12(16(21)5-13)8-25-3-4-28-15(9-25)7-23-18(27)11-30-19-24-14(10-29-19)6-17(22)26/h1-2,5,10,15H,3-4,6-9,11H2,(H2,22,26)(H,23,27)/t15-/m0/s1
InChIKeyKXBQBBQMLIGNGV-HNNXBMFYSA-N
MW489.45 g/mol
LogP2.59
Rot. Bonds9

About 2-[2-[2-[[(2S)-4-[(2,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide

2-[2-[2-[[(2S)-4-[(2,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide (PubChem CID 59009098) has the molecular formula C19H22Cl2N4O3S2 and a molecular weight of 489.45 g/mol. Its IUPAC name is 2-[2-[2-[[(2S)-4-[(2,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[2-[2-[[(2S)-4-[(2,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
PubChem CID59009098
Molecular FormulaC19H22Cl2N4O3S2
Molecular Weight489.45 g/mol
Exact Mass488.05
IUPAC Name2-[2-[2-[[(2S)-4-[(2,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
SMILESNC(=O)Cc1csc(SCC(=O)NC[C@H]2CN(Cc3ccc(Cl)cc3Cl)CCO2)n1
InChIInChI=1S/C19H22Cl2N4O3S2/c20-13-2-1-12(16(21)5-13)8-25-3-4-28-15(9-25)7-23-18(27)11-30-19-24-14(10-29-19)6-17(22)26/h1-2,5,10,15H,3-4,6-9,11H2,(H2,22,26)(H,23,27)/t15-/m0/s1
InChIKeyKXBQBBQMLIGNGV-HNNXBMFYSA-N
XLogP2.59
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-[2-[[4-[(3-fluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 67170583
ethyl 2-[2-[2-[[4-[(4-chlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 67168673
4-[[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]butanamide;hydrochloride
CID 67168889
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-[[(2S)-4-[(3-chloro-2-fluorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 71190631
2-[2-[2-[[(2S)-4-[(3-fluorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide
CID 71190664
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
2-[2-[[4-[(3,4-difluorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazole-4-carboxamide
CID 67168476
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-[[(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-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-N-ethyl-1,3-thiazole-4-carboxamide
CID 67170018

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(2S)-4-[(2,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide?
The IUPAC name of 2-[2-[2-[[(2S)-4-[(2,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide (CID 59009098) is 2-[2-[2-[[(2S)-4-[(2,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for 2-[2-[2-[[(2S)-4-[(2,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for 2-[2-[2-[[(2S)-4-[(2,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide is NC(=O)Cc1csc(SCC(=O)NC[C@H]2CN(Cc3ccc(Cl)cc3Cl)CCO2)n1.
What is the InChIKey of 2-[2-[2-[[(2S)-4-[(2,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide?
The InChIKey is KXBQBBQMLIGNGV-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22Cl2N4O3S2/c20-13-2-1-12(16(21)5-13)8-25-3-4-28-15(9-25)7-23-18(27)11-30-19-24-14(10-29-19)6-17(22)26/h1-2,5,10,15H,3-4,6-9,11H2,(H2,22,26)(H,23,27)/t15-/m0/s1.
What are the key properties of 2-[2-[2-[[(2S)-4-[(2,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide?
2-[2-[2-[[(2S)-4-[(2,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide has a molecular weight of 489.45 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(2S)-4-[(2,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 59009098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).