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

C22H32N2O2S — CID 45204269

IUPAC1-pyrrolidin-1-yl-3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-3-yl]propan-1-one
SMILESO=C(CCC1CCCN(C(=O)c2cc3c(s2)CCCCC3)C1)N1CCCC1
InChIInChI=1S/C22H32N2O2S/c25-21(23-12-4-5-13-23)11-10-17-7-6-14-24(16-17)22(26)20-15-18-8-2-1-3-9-19(18)27-20/h15,17H,1-14,16H2
InChIKeyHOMVEPZLINGCCX-UHFFFAOYSA-N
MW388.58 g/mol
LogP4.27
Rot. Bonds4

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

1-pyrrolidin-1-yl-3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-3-yl]propan-1-one (PubChem CID 45204269) has the molecular formula C22H32N2O2S and a molecular weight of 388.58 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-3-yl]propan-1-one.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-3-yl]propan-1-one
PubChem CID45204269
Molecular FormulaC22H32N2O2S
Molecular Weight388.58 g/mol
Exact Mass388.22
IUPAC Name1-pyrrolidin-1-yl-3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-3-yl]propan-1-one
SMILESO=C(CCC1CCCN(C(=O)c2cc3c(s2)CCCCC3)C1)N1CCCC1
InChIInChI=1S/C22H32N2O2S/c25-21(23-12-4-5-13-23)11-10-17-7-6-14-24(16-17)22(26)20-15-18-8-2-1-3-9-19(18)27-20/h15,17H,1-14,16H2
InChIKeyHOMVEPZLINGCCX-UHFFFAOYSA-N
XLogP4.27
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(hydroxymethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 43403274
(3-aminopiperidin-1-yl)-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 119378461
(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
[(3R)-3-aminopyrrolidin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 81469860
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-(3-methylpyrrolidin-1-yl)methanone
CID 86877317
methyl (3S)-1-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperidine-3-carboxylate
CID 78919441
[3-(methylamino)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 62536195
pyrrolidin-1-yl-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 55527772
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343
1-pyrrolidin-1-yl-2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 31428014
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[(3R)-3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methanone
CID 125025980

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-3-yl]propan-1-one?
The IUPAC name of 1-pyrrolidin-1-yl-3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-3-yl]propan-1-one (CID 45204269) is 1-pyrrolidin-1-yl-3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-3-yl]propan-1-one.
What is the SMILES notation for 1-pyrrolidin-1-yl-3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-3-yl]propan-1-one?
The canonical SMILES for 1-pyrrolidin-1-yl-3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-3-yl]propan-1-one is O=C(CCC1CCCN(C(=O)c2cc3c(s2)CCCCC3)C1)N1CCCC1.
What is the InChIKey of 1-pyrrolidin-1-yl-3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-3-yl]propan-1-one?
The InChIKey is HOMVEPZLINGCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2S/c25-21(23-12-4-5-13-23)11-10-17-7-6-14-24(16-17)22(26)20-15-18-8-2-1-3-9-19(18)27-20/h15,17H,1-14,16H2.
What are the key properties of 1-pyrrolidin-1-yl-3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-3-yl]propan-1-one?
1-pyrrolidin-1-yl-3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-3-yl]propan-1-one has a molecular weight of 388.58 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-3-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)piperidin-3-yl]propan-1-one is sourced from PubChem (CID 45204269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).