2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide

C20H32N2O4S — CID 35031781

IUPAC2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide
SMILESCOc1ccc(CN(CC(=O)N(C(C)C)C(C)C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H32N2O4S/c1-15(2)22(16(3)4)20(23)13-21(18-10-11-27(24,25)14-18)12-17-6-8-19(26-5)9-7-17/h6-9,15-16,18H,10-14H2,1-5H3/t18-/m0/s1
InChIKeyHJABUPHZGDHWLZ-SFHVURJKSA-N
MW396.55 g/mol
LogP2.33
Rot. Bonds8

About 2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide

2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide (PubChem CID 35031781) has the molecular formula C20H32N2O4S and a molecular weight of 396.55 g/mol. Its IUPAC name is 2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide
PubChem CID35031781
Molecular FormulaC20H32N2O4S
Molecular Weight396.55 g/mol
Exact Mass396.21
IUPAC Name2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide
SMILESCOc1ccc(CN(CC(=O)N(C(C)C)C(C)C)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H32N2O4S/c1-15(2)22(16(3)4)20(23)13-21(18-10-11-27(24,25)14-18)12-17-6-8-19(26-5)9-7-17/h6-9,15-16,18H,10-14H2,1-5H3/t18-/m0/s1
InChIKeyHJABUPHZGDHWLZ-SFHVURJKSA-N
XLogP2.33
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclopropylcarbamoyl)-2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]acetamide
CID 46595521
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-1-pyrrolidin-1-ylethanone
CID 78826539
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 40607572
N-(cyclohexylmethyl)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 55446420
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(2-methylbutan-2-yl)acetamide
CID 51260857
N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(3-propan-2-yloxyphenyl)methyl]thiolan-3-amine
CID 55831232
1-N-(1,1-dioxothiolan-3-yl)-1-N-[(4-methoxyphenyl)methyl]-2-methylpropane-1,2-diamine
CID 120847480
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 46595628
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]ethanone
CID 35030324
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]acetamide
CID 60504834
2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]-N-(2-ethyl-6-methylphenyl)acetamide
CID 55446333

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide (CID 35031781) is 2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide is COc1ccc(CN(CC(=O)N(C(C)C)C(C)C)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide?
The InChIKey is HJABUPHZGDHWLZ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H32N2O4S/c1-15(2)22(16(3)4)20(23)13-21(18-10-11-27(24,25)14-18)12-17-6-8-19(26-5)9-7-17/h6-9,15-16,18H,10-14H2,1-5H3/t18-/m0/s1.
What are the key properties of 2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide?
2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide has a molecular weight of 396.55 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 35031781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).