[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone

C16H19N3OS — CID 90647769

IUPAC[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCCN(Cc2ccccn2)CC1
InChIInChI=1S/C16H19N3OS/c20-16(14-5-11-21-13-14)19-8-3-7-18(9-10-19)12-15-4-1-2-6-17-15/h1-2,4-6,11,13H,3,7-10,12H2
InChIKeyWOLBLFVHXWQMQT-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.49
Rot. Bonds3

About [4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone

[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone (PubChem CID 90647769) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is [4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
PubChem CID90647769
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCCN(Cc2ccccn2)CC1
InChIInChI=1S/C16H19N3OS/c20-16(14-5-11-21-13-14)19-8-3-7-18(9-10-19)12-15-4-1-2-6-17-15/h1-2,4-6,11,13H,3,7-10,12H2
InChIKeyWOLBLFVHXWQMQT-UHFFFAOYSA-N
XLogP2.49
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone
CID 119066976
[4-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 35901272
[4-[(1-phenylpyrazol-3-yl)methyl]piperazin-1-yl]-thiophen-3-ylmethanone
CID 47089961
[3-(pyridin-2-ylmethyl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 175652360
[4-[(1-propan-2-ylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 56822581
pyridin-3-yl-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 704367
1-benzothiophen-2-yl-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 3853391
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 80666043
oxalic acid;(4-phenylphenyl)-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 17365950
(3-methyl-1-benzofuran-2-yl)-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 23739584
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 56816308
methyl 6-[4-(pyridin-2-ylmethyl)-1,4-diazepane-1-carbonyl]pyridine-3-carboxylate
CID 3793031

Frequently Asked Questions

What is the IUPAC name of [4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone (CID 90647769) is [4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCCN(Cc2ccccn2)CC1.
What is the InChIKey of [4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The InChIKey is WOLBLFVHXWQMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c20-16(14-5-11-21-13-14)19-8-3-7-18(9-10-19)12-15-4-1-2-6-17-15/h1-2,4-6,11,13H,3,7-10,12H2.
What are the key properties of [4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone has a molecular weight of 301.41 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 90647769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).