3-(morpholine-4-carbonyl)-1,4-thiazepan-5-one

C10H16N2O3S — CID 71798001

IUPAC3-(morpholine-4-carbonyl)-1,4-thiazepan-5-one
SMILESO=C1CCSCC(C(=O)N2CCOCC2)N1
InChIInChI=1S/C10H16N2O3S/c13-9-1-6-16-7-8(11-9)10(14)12-2-4-15-5-3-12/h8H,1-7H2,(H,11,13)
InChIKeyDDESJNUOKQQWHT-UHFFFAOYSA-N
MW244.32 g/mol
LogP-0.53
Rot. Bonds1

About 3-(morpholine-4-carbonyl)-1,4-thiazepan-5-one

3-(morpholine-4-carbonyl)-1,4-thiazepan-5-one (PubChem CID 71798001) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-(morpholine-4-carbonyl)-1,4-thiazepan-5-one.

Molecular Properties

Compound Name3-(morpholine-4-carbonyl)-1,4-thiazepan-5-one
PubChem CID71798001
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name3-(morpholine-4-carbonyl)-1,4-thiazepan-5-one
SMILESO=C1CCSCC(C(=O)N2CCOCC2)N1
InChIInChI=1S/C10H16N2O3S/c13-9-1-6-16-7-8(11-9)10(14)12-2-4-15-5-3-12/h8H,1-7H2,(H,11,13)
InChIKeyDDESJNUOKQQWHT-UHFFFAOYSA-N
XLogP-0.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methoxyethyl)-3-methyl-5-oxo-N-propan-2-ylthiomorpholine-3-carboxamide
CID 53383072
3-(Piperidine-1-carbonyl)-1,4-thiazepan-5-one
CID 71797995
N-(3-methoxypropyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 71798007
N-(1-methoxypropan-2-yl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 71798008
N-ethyl-(S)-3-(morpholinomethyl)-1,4-thiazepane-4-carboxamide
CID 97105389
4-Methoxy-8-acetyl-7,7-dimethyl-6-thia-3,8-diazabicyclo[3.2.1]octan-2-one
CID 12792378
N-[2-(2,2,2-trifluoroethoxy)ethyl]thiomorpholine-3-carboxamide
CID 82916411
N-[2-(2,2-difluoroethoxy)ethyl]thiomorpholine-3-carboxamide
CID 105910299
1-Morpholin-4-yl-2-[2-(trifluoromethylsulfanyl)ethylamino]propan-1-one
CID 116615752
4-(1,3-Thiazolidine-4-carbonyl)morpholine
CID 20074032
Ethyl 4-(5-oxo-1,4-thiazepane-3-carbonyl)piperazine-1-carboxylate
CID 71798003
3-(4-Acetylpiperazine-1-carbonyl)-1,4-thiazepan-5-one
CID 71798064

Frequently Asked Questions

What is the IUPAC name of 3-(morpholine-4-carbonyl)-1,4-thiazepan-5-one?
The IUPAC name of 3-(morpholine-4-carbonyl)-1,4-thiazepan-5-one (CID 71798001) is 3-(morpholine-4-carbonyl)-1,4-thiazepan-5-one.
What is the SMILES notation for 3-(morpholine-4-carbonyl)-1,4-thiazepan-5-one?
The canonical SMILES for 3-(morpholine-4-carbonyl)-1,4-thiazepan-5-one is O=C1CCSCC(C(=O)N2CCOCC2)N1.
What is the InChIKey of 3-(morpholine-4-carbonyl)-1,4-thiazepan-5-one?
The InChIKey is DDESJNUOKQQWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c13-9-1-6-16-7-8(11-9)10(14)12-2-4-15-5-3-12/h8H,1-7H2,(H,11,13).
What are the key properties of 3-(morpholine-4-carbonyl)-1,4-thiazepan-5-one?
3-(morpholine-4-carbonyl)-1,4-thiazepan-5-one has a molecular weight of 244.32 g/mol, XLogP of -0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(morpholine-4-carbonyl)-1,4-thiazepan-5-one is sourced from PubChem (CID 71798001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).