1-[4-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)amino]butyl]pyridin-2-one

C18H25N3OS — CID 75383030

IUPAC1-[4-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)amino]butyl]pyridin-2-one
SMILESCCc1nc2c(s1)C(NCCCCn1ccccc1=O)CCC2
InChIInChI=1S/C18H25N3OS/c1-2-16-20-15-9-7-8-14(18(15)23-16)19-11-4-6-13-21-12-5-3-10-17(21)22/h3,5,10,12,14,19H,2,4,6-9,11,13H2,1H3
InChIKeyOOUMUKCLDJZRBY-UHFFFAOYSA-N
MW331.48 g/mol
LogP3.31
Rot. Bonds7

About 1-[4-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)amino]butyl]pyridin-2-one

1-[4-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)amino]butyl]pyridin-2-one (PubChem CID 75383030) has the molecular formula C18H25N3OS and a molecular weight of 331.48 g/mol. Its IUPAC name is 1-[4-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)amino]butyl]pyridin-2-one.

Molecular Properties

Compound Name1-[4-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)amino]butyl]pyridin-2-one
PubChem CID75383030
Molecular FormulaC18H25N3OS
Molecular Weight331.48 g/mol
Exact Mass331.17
IUPAC Name1-[4-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)amino]butyl]pyridin-2-one
SMILESCCc1nc2c(s1)C(NCCCCn1ccccc1=O)CCC2
InChIInChI=1S/C18H25N3OS/c1-2-16-20-15-9-7-8-14(18(15)23-16)19-11-4-6-13-21-12-5-3-10-17(21)22/h3,5,10,12,14,19H,2,4,6-9,11,13H2,1H3
InChIKeyOOUMUKCLDJZRBY-UHFFFAOYSA-N
XLogP3.31
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)amino]butyl]pyridin-2-one?
The IUPAC name of 1-[4-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)amino]butyl]pyridin-2-one (CID 75383030) is 1-[4-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)amino]butyl]pyridin-2-one.
What is the SMILES notation for 1-[4-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)amino]butyl]pyridin-2-one?
The canonical SMILES for 1-[4-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)amino]butyl]pyridin-2-one is CCc1nc2c(s1)C(NCCCCn1ccccc1=O)CCC2.
What is the InChIKey of 1-[4-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)amino]butyl]pyridin-2-one?
The InChIKey is OOUMUKCLDJZRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-2-16-20-15-9-7-8-14(18(15)23-16)19-11-4-6-13-21-12-5-3-10-17(21)22/h3,5,10,12,14,19H,2,4,6-9,11,13H2,1H3.
What are the key properties of 1-[4-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)amino]butyl]pyridin-2-one?
1-[4-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)amino]butyl]pyridin-2-one has a molecular weight of 331.48 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)amino]butyl]pyridin-2-one is sourced from PubChem (CID 75383030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).