N-(3-ethyl-2-morpholin-4-ylpentyl)-1,4-thiazepane-4-carboxamide

C17H33N3O2S — CID 87003452

IUPACN-(3-ethyl-2-morpholin-4-ylpentyl)-1,4-thiazepane-4-carboxamide
SMILESCCC(CC)C(CNC(=O)N1CCCSCC1)N1CCOCC1
InChIInChI=1S/C17H33N3O2S/c1-3-15(4-2)16(19-7-10-22-11-8-19)14-18-17(21)20-6-5-12-23-13-9-20/h15-16H,3-14H2,1-2H3,(H,18,21)
InChIKeyIZEXBXGRDQBVEO-UHFFFAOYSA-N
MW343.54 g/mol
LogP2.27
Rot. Bonds6

About N-(3-ethyl-2-morpholin-4-ylpentyl)-1,4-thiazepane-4-carboxamide

N-(3-ethyl-2-morpholin-4-ylpentyl)-1,4-thiazepane-4-carboxamide (PubChem CID 87003452) has the molecular formula C17H33N3O2S and a molecular weight of 343.54 g/mol. Its IUPAC name is N-(3-ethyl-2-morpholin-4-ylpentyl)-1,4-thiazepane-4-carboxamide.

Molecular Properties

Compound NameN-(3-ethyl-2-morpholin-4-ylpentyl)-1,4-thiazepane-4-carboxamide
PubChem CID87003452
Molecular FormulaC17H33N3O2S
Molecular Weight343.54 g/mol
Exact Mass343.23
IUPAC NameN-(3-ethyl-2-morpholin-4-ylpentyl)-1,4-thiazepane-4-carboxamide
SMILESCCC(CC)C(CNC(=O)N1CCCSCC1)N1CCOCC1
InChIInChI=1S/C17H33N3O2S/c1-3-15(4-2)16(19-7-10-22-11-8-19)14-18-17(21)20-6-5-12-23-13-9-20/h15-16H,3-14H2,1-2H3,(H,18,21)
InChIKeyIZEXBXGRDQBVEO-UHFFFAOYSA-N
XLogP2.27
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.54
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-ethyl-2-morpholin-4-ylpentyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 87003458
N-(3-ethyl-2-morpholin-4-ylpentyl)-4-phenylpiperazine-1-carboxamide
CID 42954539
N-(3-ethyl-2-morpholin-4-ylpentyl)-2,2-dimethylmorpholine-4-carboxamide
CID 87003456
1-amino-N-(3-ethyl-2-morpholin-4-ylpentyl)cyclopropane-1-carboxamide
CID 119841656
1-(3-ethyl-2-morpholin-4-ylpentyl)-3-(3-piperidin-1-ylpropyl)urea
CID 112829380
2-(cyclopropylmethylamino)-N-(3-ethyl-2-morpholin-4-ylpentyl)acetamide
CID 119841694
N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302928
N-(3-ethyl-2-morpholin-4-ylpentyl)-4-(methylamino)butanamide;dihydrochloride
CID 119841667
1-(3-ethyl-2-morpholin-4-ylpentyl)-3-(4-fluorophenyl)urea
CID 24664998
N-[(2R)-2-hydroxypropyl]thiomorpholine-4-carboxamide
CID 130616990
1-[(5-bromothiophene-2-carbonyl)amino]-3-(3-ethyl-2-morpholin-4-ylpentyl)urea
CID 78887218
4-N-(3-ethyl-2-morpholin-4-ylpentyl)-1-N,1-N-dimethylpiperidine-1,4-dicarboxamide
CID 55646355

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-2-morpholin-4-ylpentyl)-1,4-thiazepane-4-carboxamide?
The IUPAC name of N-(3-ethyl-2-morpholin-4-ylpentyl)-1,4-thiazepane-4-carboxamide (CID 87003452) is N-(3-ethyl-2-morpholin-4-ylpentyl)-1,4-thiazepane-4-carboxamide.
What is the SMILES notation for N-(3-ethyl-2-morpholin-4-ylpentyl)-1,4-thiazepane-4-carboxamide?
The canonical SMILES for N-(3-ethyl-2-morpholin-4-ylpentyl)-1,4-thiazepane-4-carboxamide is CCC(CC)C(CNC(=O)N1CCCSCC1)N1CCOCC1.
What is the InChIKey of N-(3-ethyl-2-morpholin-4-ylpentyl)-1,4-thiazepane-4-carboxamide?
The InChIKey is IZEXBXGRDQBVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O2S/c1-3-15(4-2)16(19-7-10-22-11-8-19)14-18-17(21)20-6-5-12-23-13-9-20/h15-16H,3-14H2,1-2H3,(H,18,21).
What are the key properties of N-(3-ethyl-2-morpholin-4-ylpentyl)-1,4-thiazepane-4-carboxamide?
N-(3-ethyl-2-morpholin-4-ylpentyl)-1,4-thiazepane-4-carboxamide has a molecular weight of 343.54 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-2-morpholin-4-ylpentyl)-1,4-thiazepane-4-carboxamide is sourced from PubChem (CID 87003452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).