N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide

C24H22ClN3O2S — CID 56506370

IUPACN-[(4-chlorophenyl)-thiophen-3-ylmethyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)NC(c1ccc(Cl)cc1)c1ccsc1)c1ccccc1
InChIInChI=1S/C24H22ClN3O2S/c25-20-9-7-18(8-10-20)24(19-13-16-31-17-19)27-22(29)11-12-23(30)28(15-4-14-26)21-5-2-1-3-6-21/h1-3,5-10,13,16-17,24H,4,11-12,15H2,(H,27,29)
InChIKeySNNDXOVAJLRAMK-UHFFFAOYSA-N
MW451.98 g/mol
LogP5.33
Rot. Bonds9

About N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide

N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide (PubChem CID 56506370) has the molecular formula C24H22ClN3O2S and a molecular weight of 451.98 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-thiophen-3-ylmethyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
PubChem CID56506370
Molecular FormulaC24H22ClN3O2S
Molecular Weight451.98 g/mol
Exact Mass451.11
IUPAC NameN-[(4-chlorophenyl)-thiophen-3-ylmethyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
SMILESN#CCCN(C(=O)CCC(=O)NC(c1ccc(Cl)cc1)c1ccsc1)c1ccccc1
InChIInChI=1S/C24H22ClN3O2S/c25-20-9-7-18(8-10-20)24(19-13-16-31-17-19)27-22(29)11-12-23(30)28(15-4-14-26)21-5-2-1-3-6-21/h1-3,5-10,13,16-17,24H,4,11-12,15H2,(H,27,29)
InChIKeySNNDXOVAJLRAMK-UHFFFAOYSA-N
XLogP5.33
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.98
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-(2-cyanoethyl)-N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-N'-phenylbutanediamide
CID 56505801
N-[(R)-(4-chlorophenyl)-thiophen-3-ylmethyl]-2-(2-fluorophenyl)acetamide
CID 95153027
methyl 3-(2-chlorophenyl)-3-[[4-[N-(2-cyanoethyl)anilino]-4-oxobutanoyl]amino]propanoate
CID 56515615
N'-(2-cyanoethyl)-N-(1-cyclopropylethyl)-N'-phenylbutanediamide
CID 56540825
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56515823
2-[1-(4-chlorophenyl)propylamino]-N-(2-cyanoethyl)-N-phenylacetamide
CID 112809061
N'-(2-cyanoethyl)-N-[2-(3,5-dichlorophenyl)ethyl]-N'-phenylbutanediamide
CID 56538942
N'-(2-cyanoethyl)-N'-phenyl-N-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]butanediamide
CID 56504550
N-(2-benzylpyrazol-3-yl)-N'-(2-cyanoethyl)-N'-phenylbutanediamide
CID 56553640
2-chloro-N-(2-cyanoethyl)-N-phenylacetamide
CID 2404872
2-acetamido-N-[(4-chlorophenyl)-thiophen-3-ylmethyl]propanamide
CID 86840905
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-cyanoethyl)-N-phenylacetamide
CID 2361833

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The IUPAC name of N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide (CID 56506370) is N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide.
What is the SMILES notation for N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The canonical SMILES for N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide is N#CCCN(C(=O)CCC(=O)NC(c1ccc(Cl)cc1)c1ccsc1)c1ccccc1.
What is the InChIKey of N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
The InChIKey is SNNDXOVAJLRAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2S/c25-20-9-7-18(8-10-20)24(19-13-16-31-17-19)27-22(29)11-12-23(30)28(15-4-14-26)21-5-2-1-3-6-21/h1-3,5-10,13,16-17,24H,4,11-12,15H2,(H,27,29).
What are the key properties of N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide?
N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide has a molecular weight of 451.98 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-thiophen-3-ylmethyl]-N'-(2-cyanoethyl)-N'-phenylbutanediamide is sourced from PubChem (CID 56506370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).