1-[4-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone

C21H30N2O2S — CID 154852601

IUPAC1-[4-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C2CCN(C(=O)c3cc4c(s3)CCCCC4)C2)CC1
InChIInChI=1S/C21H30N2O2S/c1-15(24)22-10-7-16(8-11-22)18-9-12-23(14-18)21(25)20-13-17-5-3-2-4-6-19(17)26-20/h13,16,18H,2-12,14H2,1H3
InChIKeyLLDWBNTYKBDADN-UHFFFAOYSA-N
MW374.55 g/mol
LogP3.74
Rot. Bonds2

About 1-[4-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone

1-[4-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone (PubChem CID 154852601) has the molecular formula C21H30N2O2S and a molecular weight of 374.55 g/mol. Its IUPAC name is 1-[4-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone
PubChem CID154852601
Molecular FormulaC21H30N2O2S
Molecular Weight374.55 g/mol
Exact Mass374.20
IUPAC Name1-[4-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(C2CCN(C(=O)c3cc4c(s3)CCCCC4)C2)CC1
InChIInChI=1S/C21H30N2O2S/c1-15(24)22-10-7-16(8-11-22)18-9-12-23(14-18)21(25)20-13-17-5-3-2-4-6-19(17)26-20/h13,16,18H,2-12,14H2,1H3
InChIKeyLLDWBNTYKBDADN-UHFFFAOYSA-N
XLogP3.74
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(3-methylpyrrolidin-1-yl)methanone
CID 86877317
[(3R)-3-aminopyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 81469860
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 115966301
(3-aminopiperidin-1-yl)-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 119378461
(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43556243
[3-(methylamino)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 62536195
(3-aminopiperidin-1-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone;hydrochloride
CID 119378375
[3-(2-chloroethyl)pyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 114801244
pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 55527772
[(3R)-3-aminopyrrolidin-1-yl]-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone;hydrochloride
CID 119410327
(4-aminopiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 119376648
(4-amino-3-ethylpiperidin-1-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanone
CID 81456961

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone (CID 154852601) is 1-[4-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(C2CCN(C(=O)c3cc4c(s3)CCCCC4)C2)CC1.
What is the InChIKey of 1-[4-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone?
The InChIKey is LLDWBNTYKBDADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2S/c1-15(24)22-10-7-16(8-11-22)18-9-12-23(14-18)21(25)20-13-17-5-3-2-4-6-19(17)26-20/h13,16,18H,2-12,14H2,1H3.
What are the key properties of 1-[4-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone?
1-[4-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone has a molecular weight of 374.55 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyrrolidin-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 154852601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).