N-methyl-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-1,1-dioxothiolan-3-amine

C18H22N2O3S — CID 84593084

IUPACN-methyl-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCc1cc(CN(C)C2CCS(=O)(=O)C2)ccc1Oc1cccnc1
InChIInChI=1S/C18H22N2O3S/c1-14-10-15(12-20(2)16-7-9-24(21,22)13-16)5-6-18(14)23-17-4-3-8-19-11-17/h3-6,8,10-11,16H,7,9,12-13H2,1-2H3
InChIKeyZGRIYTFBJFPGLD-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.80
Rot. Bonds5

About N-methyl-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-1,1-dioxothiolan-3-amine

N-methyl-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 84593084) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is N-methyl-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-methyl-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID84593084
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC NameN-methyl-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCc1cc(CN(C)C2CCS(=O)(=O)C2)ccc1Oc1cccnc1
InChIInChI=1S/C18H22N2O3S/c1-14-10-15(12-20(2)16-7-9-24(21,22)13-16)5-6-18(14)23-17-4-3-8-19-11-17/h3-6,8,10-11,16H,7,9,12-13H2,1-2H3
InChIKeyZGRIYTFBJFPGLD-UHFFFAOYSA-N
XLogP2.80
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 75514937
(3-methyl-4-pyridin-3-yloxyphenyl)methanol
CID 62124917
N-methyl-1,1-dioxo-N-(quinolin-6-ylmethyl)thiolan-3-amine
CID 46981762
2-[methyl-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]amino]propanoic acid
CID 122036971
N-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 60669797
N-methyl-1,1-dioxo-N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]thiolan-3-amine
CID 62427604
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 125180022
(3S)-N-methyl-1,1-dioxo-N-(quinolin-8-ylmethyl)thiolan-3-amine
CID 51598744
(3R)-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 99937969
4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzonitrile
CID 43410411
(3S)-N-methyl-1,1-dioxo-N-(1,3-thiazol-2-ylmethyl)thiolan-3-amine
CID 99939311
N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-2-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 97185751

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-methyl-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-1,1-dioxothiolan-3-amine (CID 84593084) is N-methyl-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-methyl-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-methyl-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-1,1-dioxothiolan-3-amine is Cc1cc(CN(C)C2CCS(=O)(=O)C2)ccc1Oc1cccnc1.
What is the InChIKey of N-methyl-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is ZGRIYTFBJFPGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-14-10-15(12-20(2)16-7-9-24(21,22)13-16)5-6-18(14)23-17-4-3-8-19-11-17/h3-6,8,10-11,16H,7,9,12-13H2,1-2H3.
What are the key properties of N-methyl-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-1,1-dioxothiolan-3-amine?
N-methyl-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 346.45 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 84593084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).