N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide

C22H29N3O2S — CID 122176166

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide
SMILESCn1c(C(=O)N2CCCC(C(=O)NCCC3=CCCCC3)C2)cc2sccc21
InChIInChI=1S/C22H29N3O2S/c1-24-18-10-13-28-20(18)14-19(24)22(27)25-12-5-8-17(15-25)21(26)23-11-9-16-6-3-2-4-7-16/h6,10,13-14,17H,2-5,7-9,11-12,15H2,1H3,(H,23,26)
InChIKeyDUZQLCPQNJMTKJ-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.10
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide (PubChem CID 122176166) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide
PubChem CID122176166
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide
SMILESCn1c(C(=O)N2CCCC(C(=O)NCCC3=CCCCC3)C2)cc2sccc21
InChIInChI=1S/C22H29N3O2S/c1-24-18-10-13-28-20(18)14-19(24)22(27)25-12-5-8-17(15-25)21(26)23-11-9-16-6-3-2-4-7-16/h6,10,13-14,17H,2-5,7-9,11-12,15H2,1H3,(H,23,26)
InChIKeyDUZQLCPQNJMTKJ-UHFFFAOYSA-N
XLogP4.10
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide
CID 20883463
ethyl 4-[[1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 5309298
tert-butyl (3R)-3-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidine-1-carboxylate
CID 31327704
(3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide
CID 92667685
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide
CID 92667716
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide
CID 20883572
(3R)-N-[2-(cyclohexen-1-yl)ethyl]-1-(2-naphthalen-1-ylacetyl)piperidine-3-carboxamide
CID 94082712
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidine-3-carboxamide
CID 42395265
N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 75414050
1-(cyclobutanecarbonyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
CID 113003190
2-chloro-N-[2-(cyclohexen-1-yl)ethyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 122175911
(3R)-N-[2-(cyclohexen-1-yl)ethyl]-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 93491780

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide (CID 122176166) is N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide is Cn1c(C(=O)N2CCCC(C(=O)NCCC3=CCCCC3)C2)cc2sccc21.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide?
The InChIKey is DUZQLCPQNJMTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-24-18-10-13-28-20(18)14-19(24)22(27)25-12-5-8-17(15-25)21(26)23-11-9-16-6-3-2-4-7-16/h6,10,13-14,17H,2-5,7-9,11-12,15H2,1H3,(H,23,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide has a molecular weight of 399.56 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 122176166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).