pyrrolidin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone

C15H23N3OS — CID 63006136

IUPACpyrrolidin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCNC1)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C15H23N3OS/c19-15(13-4-5-16-11-13)18-7-2-6-17(8-9-18)12-14-3-1-10-20-14/h1,3,10,13,16H,2,4-9,11-12H2
InChIKeyAUMPCYKXEGQMAM-UHFFFAOYSA-N
MW293.44 g/mol
LogP1.39
Rot. Bonds3

About pyrrolidin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone

pyrrolidin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 63006136) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is pyrrolidin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namepyrrolidin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID63006136
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Namepyrrolidin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCNC1)N1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C15H23N3OS/c19-15(13-4-5-16-11-13)18-7-2-6-17(8-9-18)12-14-3-1-10-20-14/h1,3,10,13,16H,2,4-9,11-12H2
InChIKeyAUMPCYKXEGQMAM-UHFFFAOYSA-N
XLogP1.39
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-pyrrolidin-2-yl]-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 104900969
4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 78982831
2-piperidin-3-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 62675440
piperidin-2-yl-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 60937029
2-[4-(thiophen-2-ylmethyl)-1,4-diazepane-1-carbonyl]cyclopropane-1-carboxylic acid
CID 60949286
3-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 156608361
(2-hydroxycyclopentyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 110015109
(2-phenylcyclopropyl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 56819682
2,2-dimethyl-1-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 78802784
3-amino-3-methyl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 64683895
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-piperidin-3-ylmethanone
CID 60937005
(2-methylcyclopropyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 78801873

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of pyrrolidin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 63006136) is pyrrolidin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for pyrrolidin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for pyrrolidin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone is O=C(C1CCNC1)N1CCCN(Cc2cccs2)CC1.
What is the InChIKey of pyrrolidin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is AUMPCYKXEGQMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c19-15(13-4-5-16-11-13)18-7-2-6-17(8-9-18)12-14-3-1-10-20-14/h1,3,10,13,16H,2,4-9,11-12H2.
What are the key properties of pyrrolidin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone?
pyrrolidin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 293.44 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-3-yl-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 63006136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).