N-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(2-phenylacetyl)amino]propanamide

C20H22N2O2S2 — CID 55498469

IUPACN-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(2-phenylacetyl)amino]propanamide
SMILESO=C(Cc1ccccc1)NCCC(=O)Nc1cccc(C2SCCS2)c1
InChIInChI=1S/C20H22N2O2S2/c23-18(9-10-21-19(24)13-15-5-2-1-3-6-15)22-17-8-4-7-16(14-17)20-25-11-12-26-20/h1-8,14,20H,9-13H2,(H,21,24)(H,22,23)
InChIKeyRSTAPTOIBGITIZ-UHFFFAOYSA-N
MW386.54 g/mol
LogP3.85
Rot. Bonds7

About N-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(2-phenylacetyl)amino]propanamide

N-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(2-phenylacetyl)amino]propanamide (PubChem CID 55498469) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is N-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(2-phenylacetyl)amino]propanamide.

Molecular Properties

Compound NameN-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(2-phenylacetyl)amino]propanamide
PubChem CID55498469
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC NameN-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(2-phenylacetyl)amino]propanamide
SMILESO=C(Cc1ccccc1)NCCC(=O)Nc1cccc(C2SCCS2)c1
InChIInChI=1S/C20H22N2O2S2/c23-18(9-10-21-19(24)13-15-5-2-1-3-6-15)22-17-8-4-7-16(14-17)20-25-11-12-26-20/h1-8,14,20H,9-13H2,(H,21,24)(H,22,23)
InChIKeyRSTAPTOIBGITIZ-UHFFFAOYSA-N
XLogP3.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[3-(1,3-dithian-2-yl)anilino]-3-oxopropyl]furan-2-carboxamide
CID 27842854
2-cyclopentyl-N-[3-(1,3-dithiolan-2-yl)phenyl]acetamide
CID 78811101
N-[3-(1,3-dithian-2-yl)phenyl]-2-(2-methylphenyl)acetamide
CID 27843051
2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240599
N-[3-(morpholine-4-carbonyl)phenyl]-3-[(2-phenylacetyl)amino]propanamide
CID 55748980
3-(1,3-benzothiazol-2-yl)-N-[3-(1,3-dithiolan-2-yl)phenyl]propanamide
CID 55387934
N-[3-(1,3-dithian-2-yl)phenyl]-3-(1H-indol-3-yl)propanamide
CID 27842678
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-[3-(1,3-dithiolan-2-yl)phenyl]-4-oxobutanamide
CID 56562181
N-(2,3-dihydro-1H-inden-5-yl)-3-[(2-phenylacetyl)amino]propanamide
CID 18135257
N'-(2-cyanoethyl)-N-[3-(1,3-dithiolan-2-yl)phenyl]-N'-phenylbutanediamide
CID 56512888
3-(3,4-difluorophenyl)-N-[3-(1,3-dithian-2-yl)phenyl]propanamide
CID 46576054
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylbenzamide
CID 27889252

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(2-phenylacetyl)amino]propanamide?
The IUPAC name of N-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(2-phenylacetyl)amino]propanamide (CID 55498469) is N-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(2-phenylacetyl)amino]propanamide.
What is the SMILES notation for N-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(2-phenylacetyl)amino]propanamide?
The canonical SMILES for N-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(2-phenylacetyl)amino]propanamide is O=C(Cc1ccccc1)NCCC(=O)Nc1cccc(C2SCCS2)c1.
What is the InChIKey of N-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(2-phenylacetyl)amino]propanamide?
The InChIKey is RSTAPTOIBGITIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c23-18(9-10-21-19(24)13-15-5-2-1-3-6-15)22-17-8-4-7-16(14-17)20-25-11-12-26-20/h1-8,14,20H,9-13H2,(H,21,24)(H,22,23).
What are the key properties of N-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(2-phenylacetyl)amino]propanamide?
N-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(2-phenylacetyl)amino]propanamide has a molecular weight of 386.54 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dithiolan-2-yl)phenyl]-3-[(2-phenylacetyl)amino]propanamide is sourced from PubChem (CID 55498469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).