2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-methyl-1,3-thiazole-4-carboxylic acid

C19H21Cl2N3O4S2 — CID 57450139

IUPAC2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(SCC(=O)NCC2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)nc1C(=O)O
InChIInChI=1S/C19H21Cl2N3O4S2/c1-11-17(18(26)27)23-19(30-11)29-10-16(25)22-7-13-9-24(4-5-28-13)8-12-2-3-14(20)15(21)6-12/h2-3,6,13H,4-5,7-10H2,1H3,(H,22,25)(H,26,27)
InChIKeySEEDFUCUSZPZMA-UHFFFAOYSA-N
MW490.43 g/mol
LogP3.57
Rot. Bonds8

About 2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-methyl-1,3-thiazole-4-carboxylic acid

2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 57450139) has the molecular formula C19H21Cl2N3O4S2 and a molecular weight of 490.43 g/mol. Its IUPAC name is 2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID57450139
Molecular FormulaC19H21Cl2N3O4S2
Molecular Weight490.43 g/mol
Exact Mass489.04
IUPAC Name2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(SCC(=O)NCC2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)nc1C(=O)O
InChIInChI=1S/C19H21Cl2N3O4S2/c1-11-17(18(26)27)23-19(30-11)29-10-16(25)22-7-13-9-24(4-5-28-13)8-12-2-3-14(20)15(21)6-12/h2-3,6,13H,4-5,7-10H2,1H3,(H,22,25)(H,26,27)
InChIKeySEEDFUCUSZPZMA-UHFFFAOYSA-N
XLogP3.57
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]prop-2-enoic acid
CID 67168971
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide
CID 67170691
N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-ylsulfanyl)acetamide
CID 67169253
2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-N-ethyl-1,3-thiazole-4-carboxamide
CID 67170018
N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylacetamide
CID 67169609
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-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-thiophen-2-ylsulfanylacetamide
CID 67169478
2-(4-aminophenyl)sulfanyl-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide
CID 67168644
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
N-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(1-methyl-6-oxopyridazin-3-yl)sulfanylacetamide
CID 59009258
[2-[[5-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl] acetate
CID 141249761

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-methyl-1,3-thiazole-4-carboxylic acid (CID 57450139) is 2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-methyl-1,3-thiazole-4-carboxylic acid is Cc1sc(SCC(=O)NCC2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)nc1C(=O)O.
What is the InChIKey of 2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is SEEDFUCUSZPZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O4S2/c1-11-17(18(26)27)23-19(30-11)29-10-16(25)22-7-13-9-24(4-5-28-13)8-12-2-3-14(20)15(21)6-12/h2-3,6,13H,4-5,7-10H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-methyl-1,3-thiazole-4-carboxylic acid?
2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 490.43 g/mol, XLogP of 3.57, 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-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 57450139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).