N-(2,2-diethoxyethyl)-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide

C21H31N3O4S — CID 82017353

IUPACN-(2,2-diethoxyethyl)-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide
SMILESCCOC(CNC(=O)C1CCN(C(=O)c2cc3sccc3n2CC)CC1)OCC
InChIInChI=1S/C21H31N3O4S/c1-4-24-16-9-12-29-18(16)13-17(24)21(26)23-10-7-15(8-11-23)20(25)22-14-19(27-5-2)28-6-3/h9,12-13,15,19H,4-8,10-11,14H2,1-3H3,(H,22,25)
InChIKeyBBNFMFAHZXHSAM-UHFFFAOYSA-N
MW421.56 g/mol
LogP3.09
Rot. Bonds9

About N-(2,2-diethoxyethyl)-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide

N-(2,2-diethoxyethyl)-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide (PubChem CID 82017353) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is N-(2,2-diethoxyethyl)-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-diethoxyethyl)-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide
PubChem CID82017353
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC NameN-(2,2-diethoxyethyl)-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide
SMILESCCOC(CNC(=O)C1CCN(C(=O)c2cc3sccc3n2CC)CC1)OCC
InChIInChI=1S/C21H31N3O4S/c1-4-24-16-9-12-29-18(16)13-17(24)21(26)23-10-7-15(8-11-23)20(25)22-14-19(27-5-2)28-6-3/h9,12-13,15,19H,4-8,10-11,14H2,1-3H3,(H,22,25)
InChIKeyBBNFMFAHZXHSAM-UHFFFAOYSA-N
XLogP3.09
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dimethoxyethyl)-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide
CID 82017354
1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
CID 20883520
N-[(1S)-1-(1-adamantyl)ethyl]-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide
CID 92667712
ethyl 4-[1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carbonyl]piperazine-1-carboxylate
CID 5308985
(4-ethylthieno[3,2-b]pyrrol-5-yl)-piperidin-1-ylmethanone
CID 6619973
N-(cyclopropylmethyl)-1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide
CID 127038782
ethyl 1-[4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46038954
4-ethyl-N-(2-hydroxypropyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 75770167
[1-[4-(cyclohexylmethyl)thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 58169025
ethyl 1-[4-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46038973
[1-[4-(cyclohexylmethyl)thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 67053657
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-(4-methylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide
CID 92667716

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethoxyethyl)-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-(2,2-diethoxyethyl)-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide (CID 82017353) is N-(2,2-diethoxyethyl)-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(2,2-diethoxyethyl)-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-(2,2-diethoxyethyl)-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide is CCOC(CNC(=O)C1CCN(C(=O)c2cc3sccc3n2CC)CC1)OCC.
What is the InChIKey of N-(2,2-diethoxyethyl)-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide?
The InChIKey is BBNFMFAHZXHSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-4-24-16-9-12-29-18(16)13-17(24)21(26)23-10-7-15(8-11-23)20(25)22-14-19(27-5-2)28-6-3/h9,12-13,15,19H,4-8,10-11,14H2,1-3H3,(H,22,25).
What are the key properties of N-(2,2-diethoxyethyl)-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide?
N-(2,2-diethoxyethyl)-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide has a molecular weight of 421.56 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethoxyethyl)-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 82017353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).