1,4-diazepan-1-yl-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone

C16H23N3O2S — CID 119414809

IUPAC1,4-diazepan-1-yl-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone
SMILESO=C(C1CCCCN1C(=O)c1cccs1)N1CCCNCC1
InChIInChI=1S/C16H23N3O2S/c20-15(18-9-4-7-17-8-11-18)13-5-1-2-10-19(13)16(21)14-6-3-12-22-14/h3,6,12-13,17H,1-2,4-5,7-11H2
InChIKeyJFZVRMJZNHIGQK-UHFFFAOYSA-N
MW321.45 g/mol
LogP1.56
Rot. Bonds2

About 1,4-diazepan-1-yl-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone

1,4-diazepan-1-yl-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone (PubChem CID 119414809) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone
PubChem CID119414809
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name1,4-diazepan-1-yl-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone
SMILESO=C(C1CCCCN1C(=O)c1cccs1)N1CCCNCC1
InChIInChI=1S/C16H23N3O2S/c20-15(18-9-4-7-17-8-11-18)13-5-1-2-10-19(13)16(21)14-6-3-12-22-14/h3,6,12-13,17H,1-2,4-5,7-11H2
InChIKeyJFZVRMJZNHIGQK-UHFFFAOYSA-N
XLogP1.56
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methylpiperazin-1-yl)-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone
CID 119576927
1-[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 119167862
N-piperidin-4-yl-1-(thiophene-2-carbonyl)piperidine-2-carboxamide;hydrochloride
CID 119386471
[4-(1-aminoethyl)piperidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone;hydrochloride
CID 119517343
[4-(methylaminomethyl)piperidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone;hydrochloride
CID 119543284
1-piperidin-1-yl-2-[4-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]propan-1-one
CID 86890935
[4-(1,3-thiazol-2-yl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone
CID 24675829
(4-phenylpiperazin-1-yl)-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 51148177
1-morpholin-4-yl-2-[4-[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperazin-1-yl]ethane-1,2-dione
CID 55936595
[3-(1-aminoethyl)piperidin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone;hydrochloride
CID 119593326
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-[(2R)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 2537042
N-benzyl-1-[1-(thiophene-2-carbonyl)piperidine-2-carbonyl]piperidine-4-carboxamide
CID 24674548

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone (CID 119414809) is 1,4-diazepan-1-yl-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone is O=C(C1CCCCN1C(=O)c1cccs1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone?
The InChIKey is JFZVRMJZNHIGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c20-15(18-9-4-7-17-8-11-18)13-5-1-2-10-19(13)16(21)14-6-3-12-22-14/h3,6,12-13,17H,1-2,4-5,7-11H2.
What are the key properties of 1,4-diazepan-1-yl-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone?
1,4-diazepan-1-yl-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone has a molecular weight of 321.45 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone is sourced from PubChem (CID 119414809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).