N-[3-[(2-amino-2-oxoethyl)-benzylamino]phenyl]-1,4-dithiane-2-carboxamide

C20H23N3O2S2 — CID 155946084

IUPACN-[3-[(2-amino-2-oxoethyl)-benzylamino]phenyl]-1,4-dithiane-2-carboxamide
SMILESNC(=O)CN(Cc1ccccc1)c1cccc(NC(=O)C2CSCCS2)c1
InChIInChI=1S/C20H23N3O2S2/c21-19(24)13-23(12-15-5-2-1-3-6-15)17-8-4-7-16(11-17)22-20(25)18-14-26-9-10-27-18/h1-8,11,18H,9-10,12-14H2,(H2,21,24)(H,22,25)
InChIKeyGDSCRVPMHIOWMN-UHFFFAOYSA-N
MW401.56 g/mol
LogP2.97
Rot. Bonds7

About N-[3-[(2-amino-2-oxoethyl)-benzylamino]phenyl]-1,4-dithiane-2-carboxamide

N-[3-[(2-amino-2-oxoethyl)-benzylamino]phenyl]-1,4-dithiane-2-carboxamide (PubChem CID 155946084) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is N-[3-[(2-amino-2-oxoethyl)-benzylamino]phenyl]-1,4-dithiane-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(2-amino-2-oxoethyl)-benzylamino]phenyl]-1,4-dithiane-2-carboxamide
PubChem CID155946084
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC NameN-[3-[(2-amino-2-oxoethyl)-benzylamino]phenyl]-1,4-dithiane-2-carboxamide
SMILESNC(=O)CN(Cc1ccccc1)c1cccc(NC(=O)C2CSCCS2)c1
InChIInChI=1S/C20H23N3O2S2/c21-19(24)13-23(12-15-5-2-1-3-6-15)17-8-4-7-16(11-17)22-20(25)18-14-26-9-10-27-18/h1-8,11,18H,9-10,12-14H2,(H2,21,24)(H,22,25)
InChIKeyGDSCRVPMHIOWMN-UHFFFAOYSA-N
XLogP2.97
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[(2-amino-2-oxoethyl)-benzylamino]phenyl]-2-pyrrolidin-2-ylacetamide
CID 119878082
N-(3-propan-2-ylphenyl)-1,4-dithiane-2-carboxamide
CID 112765567
N-benzyl-N-methyl-1,4-dithiane-2-carboxamide
CID 112760137
N-naphthalen-1-yl-1,4-dithiane-2-carboxamide
CID 112762776
N-benzyl-N-[3-(carbamoylamino)phenyl]acetamide;ethane;molecular hydrogen
CID 162429376
2-[N-benzyl-3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]anilino]acetamide
CID 133287658
1-N-benzyl-2-N-(3-fluorophenyl)-1-N-phenylcyclopropane-1,2-dicarboxamide
CID 109143982
2-[N-[(3-carbamoylphenyl)methyl]anilino]acetic acid
CID 60838242
2-[N-benzyl-3-[(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]anilino]acetamide
CID 133287653
2-amino-5-(dibenzylamino)benzoic acid
CID 91288703
N-[3-(thiane-4-carbonylamino)phenyl]thiane-4-carboxamide
CID 171577086
4-[benzyl-[2-(1,4-dithian-2-yl)acetyl]amino]butanoic acid
CID 120536393

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-amino-2-oxoethyl)-benzylamino]phenyl]-1,4-dithiane-2-carboxamide?
The IUPAC name of N-[3-[(2-amino-2-oxoethyl)-benzylamino]phenyl]-1,4-dithiane-2-carboxamide (CID 155946084) is N-[3-[(2-amino-2-oxoethyl)-benzylamino]phenyl]-1,4-dithiane-2-carboxamide.
What is the SMILES notation for N-[3-[(2-amino-2-oxoethyl)-benzylamino]phenyl]-1,4-dithiane-2-carboxamide?
The canonical SMILES for N-[3-[(2-amino-2-oxoethyl)-benzylamino]phenyl]-1,4-dithiane-2-carboxamide is NC(=O)CN(Cc1ccccc1)c1cccc(NC(=O)C2CSCCS2)c1.
What is the InChIKey of N-[3-[(2-amino-2-oxoethyl)-benzylamino]phenyl]-1,4-dithiane-2-carboxamide?
The InChIKey is GDSCRVPMHIOWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c21-19(24)13-23(12-15-5-2-1-3-6-15)17-8-4-7-16(11-17)22-20(25)18-14-26-9-10-27-18/h1-8,11,18H,9-10,12-14H2,(H2,21,24)(H,22,25).
What are the key properties of N-[3-[(2-amino-2-oxoethyl)-benzylamino]phenyl]-1,4-dithiane-2-carboxamide?
N-[3-[(2-amino-2-oxoethyl)-benzylamino]phenyl]-1,4-dithiane-2-carboxamide has a molecular weight of 401.56 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-amino-2-oxoethyl)-benzylamino]phenyl]-1,4-dithiane-2-carboxamide is sourced from PubChem (CID 155946084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).