1-(2-methoxyethyl)-3-[4-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one

C20H27N5O3S — CID 87054825

IUPAC1-(2-methoxyethyl)-3-[4-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCCN(C(=O)c3cc(-c4cccs4)[nH]n3)CC2)C1=O
InChIInChI=1S/C20H27N5O3S/c1-28-12-11-25-8-5-17(20(25)27)23-6-3-7-24(10-9-23)19(26)16-14-15(21-22-16)18-4-2-13-29-18/h2,4,13-14,17H,3,5-12H2,1H3,(H,21,22)
InChIKeyOSJYJXBVLRMKOL-UHFFFAOYSA-N
MW417.54 g/mol
LogP1.53
Rot. Bonds6

About 1-(2-methoxyethyl)-3-[4-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one

1-(2-methoxyethyl)-3-[4-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (PubChem CID 87054825) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[4-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[4-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
PubChem CID87054825
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC Name1-(2-methoxyethyl)-3-[4-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCCN(C(=O)c3cc(-c4cccs4)[nH]n3)CC2)C1=O
InChIInChI=1S/C20H27N5O3S/c1-28-12-11-25-8-5-17(20(25)27)23-6-3-7-24(10-9-23)19(26)16-14-15(21-22-16)18-4-2-13-29-18/h2,4,13-14,17H,3,5-12H2,1H3,(H,21,22)
InChIKeyOSJYJXBVLRMKOL-UHFFFAOYSA-N
XLogP1.53
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R)-1-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide
CID 168294671
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CID 45827434
5-(5-methylthiophen-2-yl)-N-(2-morpholin-4-ylethyl)-1H-pyrazole-3-carboxamide
CID 45818567
N-cyclopropyl-N-(2-methoxyethyl)-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 45828609
N-(2-methoxyethyl)-3-(5-methyl-2-thienyl)-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-5-carboxamide
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(4S)-N-ethyl-4-{[(3-ethyl-1H-pyrazol-5-yl)carbonyl]amino}-1-(3-thienylmethyl)-L-prolinamide
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3-(thiophen-2-yl)-N-{2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethyl}-1H-pyrazole-5-carboxamide
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N-(2-(6-oxo-3-(thiophen-2-yl)pyridazin-1(6H)-yl)ethyl)-3-(thiophen-2-yl)-1H-pyrazole-5-carboxamide
CID 49671292
(3-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-1-yl)(3-(thiophen-2-yl)-1H-pyrazol-5-yl)methanone
CID 49675846
N-(4-(4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl)phenyl)-3-(thiophen-2-yl)-1H-pyrazole-5-carboxamide
CID 49676732

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[4-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-(2-methoxyethyl)-3-[4-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (CID 87054825) is 1-(2-methoxyethyl)-3-[4-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[4-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(2-methoxyethyl)-3-[4-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is COCCN1CCC(N2CCCN(C(=O)c3cc(-c4cccs4)[nH]n3)CC2)C1=O.
What is the InChIKey of 1-(2-methoxyethyl)-3-[4-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The InChIKey is OSJYJXBVLRMKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-28-12-11-25-8-5-17(20(25)27)23-6-3-7-24(10-9-23)19(26)16-14-15(21-22-16)18-4-2-13-29-18/h2,4,13-14,17H,3,5-12H2,1H3,(H,21,22).
What are the key properties of 1-(2-methoxyethyl)-3-[4-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
1-(2-methoxyethyl)-3-[4-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one has a molecular weight of 417.54 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[4-(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 87054825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).