4-[3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-N,N-diethylpiperazine-1-carboxamide

C22H33N5O2S — CID 37193300

IUPAC4-[3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-N,N-diethylpiperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(CCC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1
InChIInChI=1S/C22H33N5O2S/c1-3-26(4-2)22(29)27-14-12-25(13-15-27)11-10-20(28)24-21-18(16-23)17-8-6-5-7-9-19(17)30-21/h3-15H2,1-2H3,(H,24,28)
InChIKeyVWXWRZYJTPPYQO-UHFFFAOYSA-N
MW431.61 g/mol
LogP3.30
Rot. Bonds6

About 4-[3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-N,N-diethylpiperazine-1-carboxamide

4-[3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-N,N-diethylpiperazine-1-carboxamide (PubChem CID 37193300) has the molecular formula C22H33N5O2S and a molecular weight of 431.61 g/mol. Its IUPAC name is 4-[3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-N,N-diethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-N,N-diethylpiperazine-1-carboxamide
PubChem CID37193300
Molecular FormulaC22H33N5O2S
Molecular Weight431.61 g/mol
Exact Mass431.24
IUPAC Name4-[3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-N,N-diethylpiperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(CCC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1
InChIInChI=1S/C22H33N5O2S/c1-3-26(4-2)22(29)27-14-12-25(13-15-27)11-10-20(28)24-21-18(16-23)17-8-6-5-7-9-19(17)30-21/h3-15H2,1-2H3,(H,24,28)
InChIKeyVWXWRZYJTPPYQO-UHFFFAOYSA-N
XLogP3.30
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-N,N-diethylpiperazine-1-carboxamide with MolForge

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 78827690
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-ethylpiperazin-1-yl)propanamide;oxalic acid
CID 45042536
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]propanamide
CID 55915522
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propanamide
CID 112826194
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(4-phenylpiperazin-1-yl)propanamide
CID 8688142
3-[4-(4-acetylphenyl)piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 55354571
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 8703871
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-(dipropylamino)propanamide
CID 34599896
3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 55504345
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[4-(oxolane-2-carbonyl)piperazin-1-yl]propanamide
CID 24589097
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]propanamide
CID 24589352
2-(4-acetylpiperazin-1-yl)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 2697586

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-N,N-diethylpiperazine-1-carboxamide?
The IUPAC name of 4-[3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-N,N-diethylpiperazine-1-carboxamide (CID 37193300) is 4-[3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-N,N-diethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-N,N-diethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-N,N-diethylpiperazine-1-carboxamide is CCN(CC)C(=O)N1CCN(CCC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1.
What is the InChIKey of 4-[3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-N,N-diethylpiperazine-1-carboxamide?
The InChIKey is VWXWRZYJTPPYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2S/c1-3-26(4-2)22(29)27-14-12-25(13-15-27)11-10-20(28)24-21-18(16-23)17-8-6-5-7-9-19(17)30-21/h3-15H2,1-2H3,(H,24,28).
What are the key properties of 4-[3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-N,N-diethylpiperazine-1-carboxamide?
4-[3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-N,N-diethylpiperazine-1-carboxamide has a molecular weight of 431.61 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-3-oxopropyl]-N,N-diethylpiperazine-1-carboxamide is sourced from PubChem (CID 37193300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).