4-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide

C18H25N3O2S — CID 51155972

IUPAC4-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
SMILESO=C(CCCc1nc2ccccc2s1)NCCCN1CCOCC1
InChIInChI=1S/C18H25N3O2S/c22-17(19-9-4-10-21-11-13-23-14-12-21)7-3-8-18-20-15-5-1-2-6-16(15)24-18/h1-2,5-6H,3-4,7-14H2,(H,19,22)
InChIKeyMECQYCSAVYDYHH-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.46
Rot. Bonds8

About 4-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide

4-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide (PubChem CID 51155972) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
PubChem CID51155972
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide
SMILESO=C(CCCc1nc2ccccc2s1)NCCCN1CCOCC1
InChIInChI=1S/C18H25N3O2S/c22-17(19-9-4-10-21-11-13-23-14-12-21)7-3-8-18-20-15-5-1-2-6-16(15)24-18/h1-2,5-6H,3-4,7-14H2,(H,19,22)
InChIKeyMECQYCSAVYDYHH-UHFFFAOYSA-N
XLogP2.46
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]butanamide
CID 27887204
4-(1,3-benzothiazol-2-yl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]butanamide
CID 51951906
5-(1,3-benzothiazol-2-yl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pentanamide
CID 9481603
4-(1,3-benzothiazol-2-yl)-N-[(2R)-2-morpholin-4-ylpropyl]butanamide
CID 37248589
5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid
CID 123617279
4-(1,3-benzothiazol-2-yl)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]butanamide
CID 55601271
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074
N-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 118770019
4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
N-(3-anilinopropyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 56541420
5-(1,3-benzothiazol-2-yl)-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]pentanamide
CID 55454179
5-(1,3-benzothiazol-2-yl)-N-[2-(ethylamino)ethyl]pentanamide
CID 119504813

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide (CID 51155972) is 4-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide is O=C(CCCc1nc2ccccc2s1)NCCCN1CCOCC1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide?
The InChIKey is MECQYCSAVYDYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c22-17(19-9-4-10-21-11-13-23-14-12-21)7-3-8-18-20-15-5-1-2-6-16(15)24-18/h1-2,5-6H,3-4,7-14H2,(H,19,22).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide?
4-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide has a molecular weight of 347.48 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)butanamide is sourced from PubChem (CID 51155972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).