4-(azepan-1-yl)-4-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide

C15H23N3O2S — CID 135099676

IUPAC4-(azepan-1-yl)-4-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
SMILESO=C(CCC(=O)N1CCCCCC1)NCCc1nccs1
InChIInChI=1S/C15H23N3O2S/c19-13(16-8-7-14-17-9-12-21-14)5-6-15(20)18-10-3-1-2-4-11-18/h9,12H,1-8,10-11H2,(H,16,19)
InChIKeyYKINIOSYGAGQDW-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.98
Rot. Bonds6

About 4-(azepan-1-yl)-4-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide

4-(azepan-1-yl)-4-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide (PubChem CID 135099676) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 4-(azepan-1-yl)-4-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-4-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
PubChem CID135099676
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name4-(azepan-1-yl)-4-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
SMILESO=C(CCC(=O)N1CCCCCC1)NCCc1nccs1
InChIInChI=1S/C15H23N3O2S/c19-13(16-8-7-14-17-9-12-21-14)5-6-15(20)18-10-3-1-2-4-11-18/h9,12H,1-8,10-11H2,(H,16,19)
InChIKeyYKINIOSYGAGQDW-UHFFFAOYSA-N
XLogP1.98
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-4-pyrrolidin-1-yl-N-[3-(1,3-thiazol-2-yl)propyl]pentanamide
CID 126452069
N-ethyl-4-[3-(1,3-thiazol-2-yl)propanoyl]piperazine-1-carboxamide
CID 136524578
5-bromo-N-[2-(1,3-thiazol-2-yl)ethyl]pentanamide
CID 107910060
1-piperidin-1-yl-3-[1-(1,3-thiazol-2-yl)ethylamino]propan-1-one
CID 112550351
4-(azepan-1-yl)-4-oxo-N-(thiophen-2-ylmethyl)butanamide
CID 3981931
1-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one
CID 96500899
1-cycloheptyl-6-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]piperidine-3-carboxamide
CID 45238528
(3R)-1-cycloheptyl-6-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]piperidine-3-carboxamide
CID 42245576
3-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide
CID 71708566
1-pyrrolidin-1-yl-3-[1-(1,3-thiazol-2-yl)ethylamino]propan-1-one
CID 64988779
1-(4-phenylpiperazin-1-yl)-3-(1,3-thiazol-2-yl)propan-1-one
CID 56687363
4-(azepan-1-ylsulfonyl)-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 49357041

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-4-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide?
The IUPAC name of 4-(azepan-1-yl)-4-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide (CID 135099676) is 4-(azepan-1-yl)-4-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide.
What is the SMILES notation for 4-(azepan-1-yl)-4-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide?
The canonical SMILES for 4-(azepan-1-yl)-4-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide is O=C(CCC(=O)N1CCCCCC1)NCCc1nccs1.
What is the InChIKey of 4-(azepan-1-yl)-4-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide?
The InChIKey is YKINIOSYGAGQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c19-13(16-8-7-14-17-9-12-21-14)5-6-15(20)18-10-3-1-2-4-11-18/h9,12H,1-8,10-11H2,(H,16,19).
What are the key properties of 4-(azepan-1-yl)-4-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide?
4-(azepan-1-yl)-4-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide has a molecular weight of 309.44 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-4-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide is sourced from PubChem (CID 135099676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).