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

C27H37N3O2S — CID 92667712

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide
SMILESCCn1c(C(=O)N2CCC(C(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)CC2)cc2sccc21
InChIInChI=1S/C27H37N3O2S/c1-3-30-22-6-9-33-24(22)13-23(30)26(32)29-7-4-21(5-8-29)25(31)28-17(2)27-14-18-10-19(15-27)12-20(11-18)16-27/h6,9,13,17-21H,3-5,7-8,10-12,14-16H2,1-2H3,(H,28,31)/t17-,18?,19?,20?,27?/m0/s1
InChIKeyJHDPAFMQZHNFIX-AWYKWWOESA-N
MW467.68 g/mol
LogP5.30
Rot. Bonds5

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

N-[(1S)-1-(1-adamantyl)ethyl]-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide (PubChem CID 92667712) has the molecular formula C27H37N3O2S and a molecular weight of 467.68 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide
PubChem CID92667712
Molecular FormulaC27H37N3O2S
Molecular Weight467.68 g/mol
Exact Mass467.26
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide
SMILESCCn1c(C(=O)N2CCC(C(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)CC2)cc2sccc21
InChIInChI=1S/C27H37N3O2S/c1-3-30-22-6-9-33-24(22)13-23(30)26(32)29-7-4-21(5-8-29)25(31)28-17(2)27-14-18-10-19(15-27)12-20(11-18)16-27/h6,9,13,17-21H,3-5,7-8,10-12,14-16H2,1-2H3,(H,28,31)/t17-,18?,19?,20?,27?/m0/s1
InChIKeyJHDPAFMQZHNFIX-AWYKWWOESA-N
XLogP5.30
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.68
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2-dimethoxyethyl)-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide
CID 82017354
N-(2,2-diethoxyethyl)-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide
CID 82017353
(4-ethylthieno[3,2-b]pyrrol-5-yl)-piperidin-1-ylmethanone
CID 6619973
1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)-N-(3-pyrrolidin-1-ylpropyl)piperidine-4-carboxamide
CID 20883520
ethyl 4-[1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carbonyl]piperazine-1-carboxylate
CID 5308985
N-[1-(1-adamantyl)ethyl]-1-(4-bromobenzoyl)piperidine-4-carboxamide
CID 46560202
N-[1-(1-adamantyl)ethyl]-1-(furan-3-carbonyl)piperidine-4-carboxamide
CID 51113136
N-[(1R)-1-(1-adamantyl)ethyl]-1-(cyclopropanecarbonyl)piperidine-4-carboxamide
CID 26523138
N-butan-2-yl-4-ethylthieno[3,2-b]pyrrole-5-carboxamide
CID 75768805
N-(cyclopropylmethyl)-1-[4-[(4-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxamide
CID 127038782
[1-[4-(cyclohexylmethyl)thieno[3,2-b]pyrrole-5-carbonyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 58169025
ethyl 1-[4-[(4-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-4-carboxylate
CID 46038954

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide (CID 92667712) is N-[(1S)-1-(1-adamantyl)ethyl]-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide is CCn1c(C(=O)N2CCC(C(=O)N[C@@H](C)C34CC5CC(CC(C5)C3)C4)CC2)cc2sccc21.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide?
The InChIKey is JHDPAFMQZHNFIX-AWYKWWOESA-N. The full InChI is InChI=1S/C27H37N3O2S/c1-3-30-22-6-9-33-24(22)13-23(30)26(32)29-7-4-21(5-8-29)25(31)28-17(2)27-14-18-10-19(15-27)12-20(11-18)16-27/h6,9,13,17-21H,3-5,7-8,10-12,14-16H2,1-2H3,(H,28,31)/t17-,18?,19?,20?,27?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide?
N-[(1S)-1-(1-adamantyl)ethyl]-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide has a molecular weight of 467.68 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-1-(4-ethylthieno[3,2-b]pyrrole-5-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 92667712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).