N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)acetamide

C22H28N2O4S — CID 138998223

IUPACN-(1,1-dioxothiolan-3-yl)-2-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1ccc(C(C)C)c(OCC(=O)N(Cc2cccnc2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C22H28N2O4S/c1-16(2)20-7-6-17(3)11-21(20)28-14-22(25)24(13-18-5-4-9-23-12-18)19-8-10-29(26,27)15-19/h4-7,9,11-12,16,19H,8,10,13-15H2,1-3H3
InChIKeyKVKCLWGVNZKMPE-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.11
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)acetamide

N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 138998223) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID138998223
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1ccc(C(C)C)c(OCC(=O)N(Cc2cccnc2)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C22H28N2O4S/c1-16(2)20-7-6-17(3)11-21(20)28-14-22(25)24(13-18-5-4-9-23-12-18)19-8-10-29(26,27)15-19/h4-7,9,11-12,16,19H,8,10,13-15H2,1-3H3
InChIKeyKVKCLWGVNZKMPE-UHFFFAOYSA-N
XLogP3.11
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-2-propan-2-ylphenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 3363405
N-[(3R)-1,1-dioxothiolan-3-yl]-N',N'-dimethyl-2-(5-methyl-2-propan-2-ylphenoxy)acetohydrazide
CID 7503497
N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-N-(pyridin-3-ylmethyl)pentanamide
CID 95740479
(2R)-N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 7499253
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-ethylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 164638269
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
CID 4653805
N-(1,1-dioxothiolan-3-yl)-N-[(4-ethylphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 3707054
2-(2,4-dimethylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 7260038
N-(1,1-dioxothiolan-3-yl)-N-[(4-methoxyphenyl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)propanamide
CID 3348137
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-methoxy-4-methylphenoxy)acetamide
CID 112978311
N-[(3,4-dimethoxyphenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-(3-methylphenoxy)acetamide
CID 3358655
2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]-4-methylbenzoic acid
CID 51515598

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)acetamide (CID 138998223) is N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)acetamide is Cc1ccc(C(C)C)c(OCC(=O)N(Cc2cccnc2)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is KVKCLWGVNZKMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-16(2)20-7-6-17(3)11-21(20)28-14-22(25)24(13-18-5-4-9-23-12-18)19-8-10-29(26,27)15-19/h4-7,9,11-12,16,19H,8,10,13-15H2,1-3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)acetamide?
N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 416.54 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 138998223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).