N-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-propan-2-ylheptanamide

C24H37N3O3S — CID 66556972

IUPACN-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-propan-2-ylheptanamide
SMILESCCCCCCC(=O)N(CCCCCOc1cccc2sc(NC(C)=O)nc12)C(C)C
InChIInChI=1S/C24H37N3O3S/c1-5-6-7-9-15-22(29)27(18(2)3)16-10-8-11-17-30-20-13-12-14-21-23(20)26-24(31-21)25-19(4)28/h12-14,18H,5-11,15-17H2,1-4H3,(H,25,26,28)
InChIKeyBLTSRYCLAOTUGQ-UHFFFAOYSA-N
MW447.65 g/mol
LogP6.01
Rot. Bonds14

About N-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-propan-2-ylheptanamide

N-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-propan-2-ylheptanamide (PubChem CID 66556972) has the molecular formula C24H37N3O3S and a molecular weight of 447.65 g/mol. Its IUPAC name is N-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-propan-2-ylheptanamide.

Molecular Properties

Compound NameN-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-propan-2-ylheptanamide
PubChem CID66556972
Molecular FormulaC24H37N3O3S
Molecular Weight447.65 g/mol
Exact Mass447.26
IUPAC NameN-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-propan-2-ylheptanamide
SMILESCCCCCCC(=O)N(CCCCCOc1cccc2sc(NC(C)=O)nc12)C(C)C
InChIInChI=1S/C24H37N3O3S/c1-5-6-7-9-15-22(29)27(18(2)3)16-10-8-11-17-30-20-13-12-14-21-23(20)26-24(31-21)25-19(4)28/h12-14,18H,5-11,15-17H2,1-4H3,(H,25,26,28)
InChIKeyBLTSRYCLAOTUGQ-UHFFFAOYSA-N
XLogP6.01
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.65
LogP ≤ 56.01
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 N-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-propan-2-ylheptanamide?
The IUPAC name of N-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-propan-2-ylheptanamide (CID 66556972) is N-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-propan-2-ylheptanamide.
What is the SMILES notation for N-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-propan-2-ylheptanamide?
The canonical SMILES for N-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-propan-2-ylheptanamide is CCCCCCC(=O)N(CCCCCOc1cccc2sc(NC(C)=O)nc12)C(C)C.
What is the InChIKey of N-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-propan-2-ylheptanamide?
The InChIKey is BLTSRYCLAOTUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O3S/c1-5-6-7-9-15-22(29)27(18(2)3)16-10-8-11-17-30-20-13-12-14-21-23(20)26-24(31-21)25-19(4)28/h12-14,18H,5-11,15-17H2,1-4H3,(H,25,26,28).
What are the key properties of N-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-propan-2-ylheptanamide?
N-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-propan-2-ylheptanamide has a molecular weight of 447.65 g/mol, XLogP of 6.01, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-acetamido-1,3-benzothiazol-4-yl)oxy]pentyl]-N-propan-2-ylheptanamide is sourced from PubChem (CID 66556972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).