1-(1,4-diazepan-1-yl)-3-(1,3-thiazol-5-yl)propan-2-one

C11H17N3OS — CID 116565556

IUPAC1-(1,4-diazepan-1-yl)-3-(1,3-thiazol-5-yl)propan-2-one
SMILESO=C(Cc1cncs1)CN1CCCNCC1
InChIInChI=1S/C11H17N3OS/c15-10(6-11-7-13-9-16-11)8-14-4-1-2-12-3-5-14/h7,9,12H,1-6,8H2
InChIKeyFOHTXVGURAHMPG-UHFFFAOYSA-N
MW239.34 g/mol
LogP0.55
Rot. Bonds4

About 1-(1,4-diazepan-1-yl)-3-(1,3-thiazol-5-yl)propan-2-one

1-(1,4-diazepan-1-yl)-3-(1,3-thiazol-5-yl)propan-2-one (PubChem CID 116565556) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-3-(1,3-thiazol-5-yl)propan-2-one.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-3-(1,3-thiazol-5-yl)propan-2-one
PubChem CID116565556
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name1-(1,4-diazepan-1-yl)-3-(1,3-thiazol-5-yl)propan-2-one
SMILESO=C(Cc1cncs1)CN1CCCNCC1
InChIInChI=1S/C11H17N3OS/c15-10(6-11-7-13-9-16-11)8-14-4-1-2-12-3-5-14/h7,9,12H,1-6,8H2
InChIKeyFOHTXVGURAHMPG-UHFFFAOYSA-N
XLogP0.55
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chlorophenyl)-3-(1,4-diazepan-1-yl)propan-2-one
CID 116565588
1-(1,4-diazepan-1-yl)-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one
CID 116565662
1-(1,4-diazepan-1-yl)-3-pyridin-2-ylpropan-2-one
CID 116565633
1-pyrrolidin-3-yl-3-(1,3-thiazol-5-yl)propan-2-one
CID 116583454
2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 143227014
1-(2-bromo-3-fluorophenyl)-3-(1,4-diazepan-1-yl)propan-2-one
CID 116565615
1-cyclohexyl-3-(1,3-thiazol-5-yl)propan-2-one
CID 115796129
2-(1,4-diazepan-1-yl)acetohydrazide
CID 63577135
2-(1,4-diazepan-1-yl)-1-thiophen-2-ylethanone;hydrochloride
CID 71645016
1-(3-methylpyrrolidin-3-yl)-2-(1,3-thiazol-5-yl)ethanone
CID 116570016
1-piperazin-1-yl-3-thiophen-3-ylpropan-2-one
CID 116559574
2-[4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 11036131

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-3-(1,3-thiazol-5-yl)propan-2-one?
The IUPAC name of 1-(1,4-diazepan-1-yl)-3-(1,3-thiazol-5-yl)propan-2-one (CID 116565556) is 1-(1,4-diazepan-1-yl)-3-(1,3-thiazol-5-yl)propan-2-one.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-3-(1,3-thiazol-5-yl)propan-2-one?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-3-(1,3-thiazol-5-yl)propan-2-one is O=C(Cc1cncs1)CN1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-3-(1,3-thiazol-5-yl)propan-2-one?
The InChIKey is FOHTXVGURAHMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c15-10(6-11-7-13-9-16-11)8-14-4-1-2-12-3-5-14/h7,9,12H,1-6,8H2.
What are the key properties of 1-(1,4-diazepan-1-yl)-3-(1,3-thiazol-5-yl)propan-2-one?
1-(1,4-diazepan-1-yl)-3-(1,3-thiazol-5-yl)propan-2-one has a molecular weight of 239.34 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-3-(1,3-thiazol-5-yl)propan-2-one is sourced from PubChem (CID 116565556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).