N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide

C22H28ClN3O4S — CID 53199107

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CN1CCCN(Cc2cc(C)ccc2C)S1(=O)=O
InChIInChI=1S/C22H28ClN3O4S/c1-15-6-7-16(2)18(10-15)13-25-8-5-9-26(31(25,28)29)14-22(27)24-20-11-17(3)19(23)12-21(20)30-4/h6-7,10-12H,5,8-9,13-14H2,1-4H3,(H,24,27)
InChIKeyANARJCQZKGLNMZ-UHFFFAOYSA-N
MW466.00 g/mol
LogP3.67
Rot. Bonds6

About N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide

N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide (PubChem CID 53199107) has the molecular formula C22H28ClN3O4S and a molecular weight of 466.00 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
PubChem CID53199107
Molecular FormulaC22H28ClN3O4S
Molecular Weight466.00 g/mol
Exact Mass465.15
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CN1CCCN(Cc2cc(C)ccc2C)S1(=O)=O
InChIInChI=1S/C22H28ClN3O4S/c1-15-6-7-16(2)18(10-15)13-25-8-5-9-26(31(25,28)29)14-22(27)24-20-11-17(3)19(23)12-21(20)30-4/h6-7,10-12H,5,8-9,13-14H2,1-4H3,(H,24,27)
InChIKeyANARJCQZKGLNMZ-UHFFFAOYSA-N
XLogP3.67
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.00
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,5-dimethylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 20921519
2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,5-dimethylphenyl)acetamide
CID 20921388
N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-[(2-chloro-4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 46343867
N-(2,4-dimethoxyphenyl)-2-[6-[(3-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 18590916
2-[(4-chlorophenyl)methyl]-6-[(2,5-dimethylphenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide
CID 20921508
N-(5-fluoro-2-methylphenyl)-2-[6-[(2-methylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 53030284
2-(4-acetylpiperazin-1-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 2563712
2-[4-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-phenylacetamide
CID 31291782
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 33073914
N-(5-chloro-2-methylphenyl)-2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 46343852
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23410059
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide;hydrochloride
CID 120773666

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide (CID 53199107) is N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide is COc1cc(Cl)c(C)cc1NC(=O)CN1CCCN(Cc2cc(C)ccc2C)S1(=O)=O.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
The InChIKey is ANARJCQZKGLNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O4S/c1-15-6-7-16(2)18(10-15)13-25-8-5-9-26(31(25,28)29)14-22(27)24-20-11-17(3)19(23)12-21(20)30-4/h6-7,10-12H,5,8-9,13-14H2,1-4H3,(H,24,27).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide has a molecular weight of 466.00 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[6-[(2,5-dimethylphenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide is sourced from PubChem (CID 53199107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).