N'-(2-cyanoethyl)-N-[3-(1,3-dithiolan-2-yl)phenyl]-N'-phenylbutanediamide

C22H23N3O2S2 — CID 56512888

IUPACN'-(2-cyanoethyl)-N-[3-(1,3-dithiolan-2-yl)phenyl]-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)Nc1cccc(C2SCCS2)c1)c1ccccc1
InChIInChI=1S/C22H23N3O2S2/c23-12-5-13-25(19-8-2-1-3-9-19)21(27)11-10-20(26)24-18-7-4-6-17(16-18)22-28-14-15-29-22/h1-4,6-9,16,22H,5,10-11,13-15H2,(H,24,26)
InChIKeyDQQULJYJPGABGI-UHFFFAOYSA-N
MW425.58 g/mol
LogP4.83
Rot. Bonds8

About N'-(2-cyanoethyl)-N-[3-(1,3-dithiolan-2-yl)phenyl]-N'-phenylbutanediamide

N'-(2-cyanoethyl)-N-[3-(1,3-dithiolan-2-yl)phenyl]-N'-phenylbutanediamide (PubChem CID 56512888) has the molecular formula C22H23N3O2S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is N'-(2-cyanoethyl)-N-[3-(1,3-dithiolan-2-yl)phenyl]-N'-phenylbutanediamide.

Molecular Properties

Compound NameN'-(2-cyanoethyl)-N-[3-(1,3-dithiolan-2-yl)phenyl]-N'-phenylbutanediamide
PubChem CID56512888
Molecular FormulaC22H23N3O2S2
Molecular Weight425.58 g/mol
Exact Mass425.12
IUPAC NameN'-(2-cyanoethyl)-N-[3-(1,3-dithiolan-2-yl)phenyl]-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)Nc1cccc(C2SCCS2)c1)c1ccccc1
InChIInChI=1S/C22H23N3O2S2/c23-12-5-13-25(19-8-2-1-3-9-19)21(27)11-10-20(26)24-18-7-4-6-17(16-18)22-28-14-15-29-22/h1-4,6-9,16,22H,5,10-11,13-15H2,(H,24,26)
InChIKeyDQQULJYJPGABGI-UHFFFAOYSA-N
XLogP4.83
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(2-cyanoethyl)-N-[4-(cyclopropylcarbamoylamino)phenyl]-N'-phenylbutanediamide
CID 56515980
N'-(2-cyanoethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N'-phenylbutanediamide
CID 56506377
N'-(2-cyanoethyl)-N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-N'-phenylbutanediamide
CID 56513679
N'-(2-cyanoethyl)-N'-phenyl-N-(3,4,5-trimethoxyphenyl)butanediamide
CID 56516214
N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide
CID 56540825
N-(4-butylphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56516047
N-(5-acetamido-2-methoxyphenyl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56505151
N'-(2-cyanoethyl)-N-[3-(methanesulfonamido)-4-methoxyphenyl]-N'-phenylbutanediamide
CID 56504639
N-[3-(benzenesulfonamido)-4-methylphenyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56505302
N'-(2-cyanoethyl)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-N'-phenylbutanediamide
CID 56514981
N'-(2-cyanoethyl)-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]-N'-phenylbutanediamide
CID 56513706
N'-(2-cyanoethyl)-N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-N'-phenylbutanediamide
CID 56515080

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyanoethyl)-N-[3-(1,3-dithiolan-2-yl)phenyl]-N'-phenylbutanediamide?
The IUPAC name of N'-(2-cyanoethyl)-N-[3-(1,3-dithiolan-2-yl)phenyl]-N'-phenylbutanediamide (CID 56512888) is N'-(2-cyanoethyl)-N-[3-(1,3-dithiolan-2-yl)phenyl]-N'-phenylbutanediamide.
What is the SMILES notation for N'-(2-cyanoethyl)-N-[3-(1,3-dithiolan-2-yl)phenyl]-N'-phenylbutanediamide?
The canonical SMILES for N'-(2-cyanoethyl)-N-[3-(1,3-dithiolan-2-yl)phenyl]-N'-phenylbutanediamide is N#CCCN(C(=O)CCC(=O)Nc1cccc(C2SCCS2)c1)c1ccccc1.
What is the InChIKey of N'-(2-cyanoethyl)-N-[3-(1,3-dithiolan-2-yl)phenyl]-N'-phenylbutanediamide?
The InChIKey is DQQULJYJPGABGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S2/c23-12-5-13-25(19-8-2-1-3-9-19)21(27)11-10-20(26)24-18-7-4-6-17(16-18)22-28-14-15-29-22/h1-4,6-9,16,22H,5,10-11,13-15H2,(H,24,26).
What are the key properties of N'-(2-cyanoethyl)-N-[3-(1,3-dithiolan-2-yl)phenyl]-N'-phenylbutanediamide?
N'-(2-cyanoethyl)-N-[3-(1,3-dithiolan-2-yl)phenyl]-N'-phenylbutanediamide has a molecular weight of 425.58 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyanoethyl)-N-[3-(1,3-dithiolan-2-yl)phenyl]-N'-phenylbutanediamide is sourced from PubChem (CID 56512888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).