2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide

C21H22Cl2N4O2S2 — CID 67170691

IUPAC2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide
SMILESNc1ccc2nc(SCC(=O)NCC3CN(Cc4ccc(Cl)c(Cl)c4)CCO3)sc2c1
InChIInChI=1S/C21H22Cl2N4O2S2/c22-16-3-1-13(7-17(16)23)10-27-5-6-29-15(11-27)9-25-20(28)12-30-21-26-18-4-2-14(24)8-19(18)31-21/h1-4,7-8,15H,5-6,9-12,24H2,(H,25,28)
InChIKeyOMPCXFIIGIOHFO-UHFFFAOYSA-N
MW497.47 g/mol
LogP4.29
Rot. Bonds7

About 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide

2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide (PubChem CID 67170691) has the molecular formula C21H22Cl2N4O2S2 and a molecular weight of 497.47 g/mol. Its IUPAC name is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide
PubChem CID67170691
Molecular FormulaC21H22Cl2N4O2S2
Molecular Weight497.47 g/mol
Exact Mass496.06
IUPAC Name2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide
SMILESNc1ccc2nc(SCC(=O)NCC3CN(Cc4ccc(Cl)c(Cl)c4)CCO3)sc2c1
InChIInChI=1S/C21H22Cl2N4O2S2/c22-16-3-1-13(7-17(16)23)10-27-5-6-29-15(11-27)9-25-20(28)12-30-21-26-18-4-2-14(24)8-19(18)31-21/h1-4,7-8,15H,5-6,9-12,24H2,(H,25,28)
InChIKeyOMPCXFIIGIOHFO-UHFFFAOYSA-N
XLogP4.29
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenyl)sulfanyl-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide
CID 67168644
2-[2-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanyl-5-methyl-1,3-thiazole-4-carboxylic acid
CID 57450139
N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 25495540
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
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
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-[[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
N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-thiophen-2-ylsulfanylacetamide
CID 67169478
4-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide
CID 59009090
3-[2-[[(2S)-4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methylamino]-2-oxoethyl]sulfanylbenzamide
CID 59009157
N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylacetamide
CID 67169609

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide?
The IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide (CID 67170691) is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide?
The canonical SMILES for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide is Nc1ccc2nc(SCC(=O)NCC3CN(Cc4ccc(Cl)c(Cl)c4)CCO3)sc2c1.
What is the InChIKey of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide?
The InChIKey is OMPCXFIIGIOHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O2S2/c22-16-3-1-13(7-17(16)23)10-27-5-6-29-15(11-27)9-25-20(28)12-30-21-26-18-4-2-14(24)8-19(18)31-21/h1-4,7-8,15H,5-6,9-12,24H2,(H,25,28).
What are the key properties of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide?
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide has a molecular weight of 497.47 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[[4-[(3,4-dichlorophenyl)methyl]morpholin-2-yl]methyl]acetamide is sourced from PubChem (CID 67170691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).