[5-[1-(1-methylimidazole-2-carbonyl)pyrrolidin-2-yl]thiophen-2-yl]-(1,4-oxazepan-4-yl)methanone

C19H24N4O3S — CID 45233811

IUPAC[5-[1-(1-methylimidazole-2-carbonyl)pyrrolidin-2-yl]thiophen-2-yl]-(1,4-oxazepan-4-yl)methanone
SMILESCn1ccnc1C(=O)N1CCCC1c1ccc(C(=O)N2CCCOCC2)s1
InChIInChI=1S/C19H24N4O3S/c1-21-10-7-20-17(21)19(25)23-9-2-4-14(23)15-5-6-16(27-15)18(24)22-8-3-12-26-13-11-22/h5-7,10,14H,2-4,8-9,11-13H2,1H3
InChIKeyDIQFNCFZEUQRDG-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.32
Rot. Bonds3

About [5-[1-(1-methylimidazole-2-carbonyl)pyrrolidin-2-yl]thiophen-2-yl]-(1,4-oxazepan-4-yl)methanone

[5-[1-(1-methylimidazole-2-carbonyl)pyrrolidin-2-yl]thiophen-2-yl]-(1,4-oxazepan-4-yl)methanone (PubChem CID 45233811) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is [5-[1-(1-methylimidazole-2-carbonyl)pyrrolidin-2-yl]thiophen-2-yl]-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name[5-[1-(1-methylimidazole-2-carbonyl)pyrrolidin-2-yl]thiophen-2-yl]-(1,4-oxazepan-4-yl)methanone
PubChem CID45233811
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name[5-[1-(1-methylimidazole-2-carbonyl)pyrrolidin-2-yl]thiophen-2-yl]-(1,4-oxazepan-4-yl)methanone
SMILESCn1ccnc1C(=O)N1CCCC1c1ccc(C(=O)N2CCCOCC2)s1
InChIInChI=1S/C19H24N4O3S/c1-21-10-7-20-17(21)19(25)23-9-2-4-14(23)15-5-6-16(27-15)18(24)22-8-3-12-26-13-11-22/h5-7,10,14H,2-4,8-9,11-13H2,1H3
InChIKeyDIQFNCFZEUQRDG-UHFFFAOYSA-N
XLogP2.32
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-hydroxypiperidin-1-yl)-[5-[(2R)-1-(1-methylimidazole-2-carbonyl)pyrrolidin-2-yl]thiophen-2-yl]methanone
CID 31054211
(4-hydroxypiperidin-1-yl)-[5-[1-(1-methylimidazole-2-carbonyl)pyrrolidin-2-yl]thiophen-2-yl]methanone
CID 45218829
[5-[1-(5-ethyl-1,3-oxazole-4-carbonyl)pyrrolidin-2-yl]thiophen-2-yl]-morpholin-4-ylmethanone
CID 45213659
(6-amino-3-pyridinyl)-[2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]methanone
CID 45214303
[5-(1-methylpyrrolidin-2-yl)thiophen-2-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 154891880
1-[(2S)-2-[5-(morpholine-4-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 31125619
azepan-1-yl-(1-methylimidazol-2-yl)methanone
CID 78994199
(E)-3-(1-methylpyrazol-4-yl)-1-[(2S)-2-[5-(pyrrolidine-1-carbonyl)thiophen-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 29150250
[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[5-[(2R)-oxolan-2-yl]thiophen-2-yl]methanone
CID 97155055
[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-[5-[(2S)-oxolan-2-yl]thiophen-2-yl]methanone
CID 97155054
(5-methylthiophen-2-yl)-morpholin-4-ylmethanone
CID 59130289
3-[(2R)-2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 95628126

Frequently Asked Questions

What is the IUPAC name of [5-[1-(1-methylimidazole-2-carbonyl)pyrrolidin-2-yl]thiophen-2-yl]-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of [5-[1-(1-methylimidazole-2-carbonyl)pyrrolidin-2-yl]thiophen-2-yl]-(1,4-oxazepan-4-yl)methanone (CID 45233811) is [5-[1-(1-methylimidazole-2-carbonyl)pyrrolidin-2-yl]thiophen-2-yl]-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for [5-[1-(1-methylimidazole-2-carbonyl)pyrrolidin-2-yl]thiophen-2-yl]-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for [5-[1-(1-methylimidazole-2-carbonyl)pyrrolidin-2-yl]thiophen-2-yl]-(1,4-oxazepan-4-yl)methanone is Cn1ccnc1C(=O)N1CCCC1c1ccc(C(=O)N2CCCOCC2)s1.
What is the InChIKey of [5-[1-(1-methylimidazole-2-carbonyl)pyrrolidin-2-yl]thiophen-2-yl]-(1,4-oxazepan-4-yl)methanone?
The InChIKey is DIQFNCFZEUQRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-21-10-7-20-17(21)19(25)23-9-2-4-14(23)15-5-6-16(27-15)18(24)22-8-3-12-26-13-11-22/h5-7,10,14H,2-4,8-9,11-13H2,1H3.
What are the key properties of [5-[1-(1-methylimidazole-2-carbonyl)pyrrolidin-2-yl]thiophen-2-yl]-(1,4-oxazepan-4-yl)methanone?
[5-[1-(1-methylimidazole-2-carbonyl)pyrrolidin-2-yl]thiophen-2-yl]-(1,4-oxazepan-4-yl)methanone has a molecular weight of 388.49 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[1-(1-methylimidazole-2-carbonyl)pyrrolidin-2-yl]thiophen-2-yl]-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 45233811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).