[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone

C24H28N2O4S — CID 41041616

IUPAC[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
SMILESO=C(c1cccs1)N1CCC(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C24H28N2O4S/c27-23(17-8-11-25(12-9-17)24(28)22-5-2-15-31-22)26-10-1-4-19(26)18-6-7-20-21(16-18)30-14-3-13-29-20/h2,5-7,15-17,19H,1,3-4,8-14H2/t19-/m1/s1
InChIKeyCEAXTXVIUWCRHB-LJQANCHMSA-N
MW440.57 g/mol
LogP4.13
Rot. Bonds3

About [(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone

[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone (PubChem CID 41041616) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is [(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
PubChem CID41041616
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
SMILESO=C(c1cccs1)N1CCC(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C24H28N2O4S/c27-23(17-8-11-25(12-9-17)24(28)22-5-2-15-31-22)26-10-1-4-19(26)18-6-7-20-21(16-18)30-14-3-13-29-20/h2,5-7,15-17,19H,1,3-4,8-14H2/t19-/m1/s1
InChIKeyCEAXTXVIUWCRHB-LJQANCHMSA-N
XLogP4.13
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-bromothiophen-2-yl)-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 47040047
1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 94016778
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 55806549
(2-methylpiperidin-1-yl)-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 17224089
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 51320895
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-[3-(pyrrolidine-1-carbonyl)anilino]ethanone
CID 42954877
[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 94149796
[(2R)-2-ethylpiperidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 27244606
1-[5-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone
CID 41102801
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanone
CID 25388666
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 51253826
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone?
The IUPAC name of [(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone (CID 41041616) is [(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for [(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone?
The canonical SMILES for [(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone is O=C(c1cccs1)N1CCC(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of [(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone?
The InChIKey is CEAXTXVIUWCRHB-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28N2O4S/c27-23(17-8-11-25(12-9-17)24(28)22-5-2-15-31-22)26-10-1-4-19(26)18-6-7-20-21(16-18)30-14-3-13-29-20/h2,5-7,15-17,19H,1,3-4,8-14H2/t19-/m1/s1.
What are the key properties of [(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone?
[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone has a molecular weight of 440.57 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 41041616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).