2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide

C22H23N3OS2 — CID 8993493

IUPAC2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide
SMILESCCCCc1ccc([C@H](NCC(=O)Nc2sccc2C#N)c2cccs2)cc1
InChIInChI=1S/C22H23N3OS2/c1-2-3-5-16-7-9-17(10-8-16)21(19-6-4-12-27-19)24-15-20(26)25-22-18(14-23)11-13-28-22/h4,6-13,21,24H,2-3,5,15H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyRVZSVCZMEWYEAR-NRFANRHFSA-N
MW409.58 g/mol
LogP5.34
Rot. Bonds9

About 2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide

2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide (PubChem CID 8993493) has the molecular formula C22H23N3OS2 and a molecular weight of 409.58 g/mol. Its IUPAC name is 2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide.

Molecular Properties

Compound Name2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide
PubChem CID8993493
Molecular FormulaC22H23N3OS2
Molecular Weight409.58 g/mol
Exact Mass409.13
IUPAC Name2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide
SMILESCCCCc1ccc([C@H](NCC(=O)Nc2sccc2C#N)c2cccs2)cc1
InChIInChI=1S/C22H23N3OS2/c1-2-3-5-16-7-9-17(10-8-16)21(19-6-4-12-27-19)24-15-20(26)25-22-18(14-23)11-13-28-22/h4,6-13,21,24H,2-3,5,15H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyRVZSVCZMEWYEAR-NRFANRHFSA-N
XLogP5.34
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.58
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(R)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide
CID 8993496
N-(3-cyanothiophen-2-yl)-2-[[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9136221
N-(3-cyanothiophen-2-yl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8998084
2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide
CID 8996651
N-(3-cyanothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9393472
2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-methyl-N-[2-(methylamino)-2-oxoethyl]acetamide
CID 8993579
4-[[2-[[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]acetyl]amino]benzamide
CID 9136177
N-[2-(ethylamino)-2-oxoethyl]-2-[[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9136383
N-(5-methyl-1,2-oxazol-3-yl)-2-[[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9136207
N-(3-cyanothiophen-2-yl)-2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]acetamide
CID 8720364
methyl N-[2-[[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]acetyl]carbamate
CID 8769482
4-(acetamidomethyl)-N-[(4-butylphenyl)-thiophen-2-ylmethyl]benzamide
CID 46655862

Frequently Asked Questions

What is the IUPAC name of 2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide?
The IUPAC name of 2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide (CID 8993493) is 2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide.
What is the SMILES notation for 2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide?
The canonical SMILES for 2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide is CCCCc1ccc([C@H](NCC(=O)Nc2sccc2C#N)c2cccs2)cc1.
What is the InChIKey of 2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide?
The InChIKey is RVZSVCZMEWYEAR-NRFANRHFSA-N. The full InChI is InChI=1S/C22H23N3OS2/c1-2-3-5-16-7-9-17(10-8-16)21(19-6-4-12-27-19)24-15-20(26)25-22-18(14-23)11-13-28-22/h4,6-13,21,24H,2-3,5,15H2,1H3,(H,25,26)/t21-/m0/s1.
What are the key properties of 2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide?
2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide has a molecular weight of 409.58 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(S)-(4-butylphenyl)-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide is sourced from PubChem (CID 8993493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).