N-(3-cyanothiophen-2-yl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide

C22H27N5O2S — CID 18283787

IUPACN-(3-cyanothiophen-2-yl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(CCC(=O)Nc2sccc2C#N)CC1
InChIInChI=1S/C22H27N5O2S/c1-16-4-3-5-17(2)21(16)24-20(29)15-27-11-9-26(10-12-27)8-6-19(28)25-22-18(14-23)7-13-30-22/h3-5,7,13H,6,8-12,15H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyZROIGEWSDGXBBO-UHFFFAOYSA-N
MW425.56 g/mol
LogP2.82
Rot. Bonds7

About N-(3-cyanothiophen-2-yl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide

N-(3-cyanothiophen-2-yl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide (PubChem CID 18283787) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
PubChem CID18283787
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC NameN-(3-cyanothiophen-2-yl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(CCC(=O)Nc2sccc2C#N)CC1
InChIInChI=1S/C22H27N5O2S/c1-16-4-3-5-17(2)21(16)24-20(29)15-27-11-9-26(10-12-27)8-6-19(28)25-22-18(14-23)7-13-30-22/h3-5,7,13H,6,8-12,15H2,1-2H3,(H,24,29)(H,25,28)
InChIKeyZROIGEWSDGXBBO-UHFFFAOYSA-N
XLogP2.82
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyanothiophen-2-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide
CID 8582805
N-(3-cyanothiophen-2-yl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 2473904
3-(4-acetylpiperazin-1-yl)-N-(3-cyanothiophen-2-yl)propanamide
CID 8904188
3-(4-benzylpiperazin-1-yl)-N-(3-cyanothiophen-2-yl)propanamide
CID 43001145
3-(4-acetyl-1,4-diazepan-1-yl)-N-(3-cyanothiophen-2-yl)propanamide
CID 34927459
N-(3-cyanothiophen-2-yl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 22194992
N-(3-cyanothiophen-2-yl)-2-piperazin-1-ylacetamide
CID 43162397
N-(3-cyanothiophen-2-yl)-3-(1,4-diazepan-1-yl)propanamide
CID 43340948
N-(3-cyanothiophen-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propanamide
CID 37375440
N-(3-cyanothiophen-2-yl)-3-[3-(methylamino)pyrrolidin-1-yl]propanamide
CID 115300684
2-(4-butylpiperazin-1-yl)-N-(2,6-dimethylphenyl)acetamide
CID 11666629
methyl 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8742622

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide (CID 18283787) is N-(3-cyanothiophen-2-yl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide is Cc1cccc(C)c1NC(=O)CN1CCN(CCC(=O)Nc2sccc2C#N)CC1.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide?
The InChIKey is ZROIGEWSDGXBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-16-4-3-5-17(2)21(16)24-20(29)15-27-11-9-26(10-12-27)8-6-19(28)25-22-18(14-23)7-13-30-22/h3-5,7,13H,6,8-12,15H2,1-2H3,(H,24,29)(H,25,28).
What are the key properties of N-(3-cyanothiophen-2-yl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide?
N-(3-cyanothiophen-2-yl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide has a molecular weight of 425.56 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 18283787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).