N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-N-phenylacetamide

C23H28N2O3S — CID 51730947

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-N-phenylacetamide
SMILESCN(CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)[C@H]1CCCc2ccccc21
InChIInChI=1S/C23H28N2O3S/c1-24(22-13-7-9-18-8-5-6-12-21(18)22)16-23(26)25(19-10-3-2-4-11-19)20-14-15-29(27,28)17-20/h2-6,8,10-12,20,22H,7,9,13-17H2,1H3/t20-,22-/m0/s1
InChIKeyFFYAHKFABLLOFU-UNMCSNQZSA-N
MW412.56 g/mol
LogP3.22
Rot. Bonds5

About N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-N-phenylacetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-N-phenylacetamide (PubChem CID 51730947) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-N-phenylacetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-N-phenylacetamide
PubChem CID51730947
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-N-phenylacetamide
SMILESCN(CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)[C@H]1CCCc2ccccc21
InChIInChI=1S/C23H28N2O3S/c1-24(22-13-7-9-18-8-5-6-12-21(18)22)16-23(26)25(19-10-3-2-4-11-19)20-14-15-29(27,28)17-20/h2-6,8,10-12,20,22H,7,9,13-17H2,1H3/t20-,22-/m0/s1
InChIKeyFFYAHKFABLLOFU-UNMCSNQZSA-N
XLogP3.22
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-methoxyphenyl)methyl-methylamino]-N-phenylacetamide
CID 8793233
2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetic acid
CID 118026509
2-[(4-chlorophenyl)methyl-methylamino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 8540396
2-[2,3-dihydro-1H-inden-1-yl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059735
N-phenyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 915645
N-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 3756805
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 40882731
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 40882726
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863244
methyl 2-[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethoxy]benzoate
CID 7763982
2-(4-tert-butylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 8009492
2-[(4R)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 41112293

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-N-phenylacetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-N-phenylacetamide (CID 51730947) is N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-N-phenylacetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-N-phenylacetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-N-phenylacetamide is CN(CC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)[C@H]1CCCc2ccccc21.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-N-phenylacetamide?
The InChIKey is FFYAHKFABLLOFU-UNMCSNQZSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-24(22-13-7-9-18-8-5-6-12-21(18)22)16-23(26)25(19-10-3-2-4-11-19)20-14-15-29(27,28)17-20/h2-6,8,10-12,20,22H,7,9,13-17H2,1H3/t20-,22-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-N-phenylacetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-N-phenylacetamide has a molecular weight of 412.56 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-N-phenylacetamide is sourced from PubChem (CID 51730947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).