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

C16H25N3OS — CID 119930706

IUPAC[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCCN(CC2CCNCC2)CC1
InChIInChI=1S/C16H25N3OS/c20-16(15-4-11-21-13-15)19-8-1-7-18(9-10-19)12-14-2-5-17-6-3-14/h4,11,13-14,17H,1-3,5-10,12H2
InChIKeyRUDQVWXNXJLYKL-UHFFFAOYSA-N
MW307.46 g/mol
LogP1.90
Rot. Bonds3

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

[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone (PubChem CID 119930706) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is [4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
PubChem CID119930706
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCCN(CC2CCNCC2)CC1
InChIInChI=1S/C16H25N3OS/c20-16(15-4-11-21-13-15)19-8-1-7-18(9-10-19)12-14-2-5-17-6-3-14/h4,11,13-14,17H,1-3,5-10,12H2
InChIKeyRUDQVWXNXJLYKL-UHFFFAOYSA-N
XLogP1.90
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(piperidin-4-ylmethyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 119930739
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 80666043
(4-bromophenyl)-[4-(piperidin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 119931058
(3,4-difluorophenyl)-[4-(piperidin-4-ylmethyl)piperazin-1-yl]methanone
CID 119930485
(3,4-difluorophenyl)-[4-(piperidin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 119930484
1-(3,5-dimethylpiperidin-1-yl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60523927
[3-(hydroxymethyl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 43422291
2-(cyclopropylmethylamino)-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone;hydrochloride
CID 119738846
thiophen-3-yl-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-1,4-diazepan-1-yl]methanone
CID 124721676
(3-methoxyphenyl)-[4-(piperidin-4-ylmethyl)piperazin-1-yl]methanone
CID 119930350
2-thiomorpholin-3-yl-1-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 119937336
[4-(2-chloroethyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 63395349

Frequently Asked Questions

What is the IUPAC name of [4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone (CID 119930706) is [4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCCN(CC2CCNCC2)CC1.
What is the InChIKey of [4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The InChIKey is RUDQVWXNXJLYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c20-16(15-4-11-21-13-15)19-8-1-7-18(9-10-19)12-14-2-5-17-6-3-14/h4,11,13-14,17H,1-3,5-10,12H2.
What are the key properties of [4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone has a molecular weight of 307.46 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 119930706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).