N-(3-butyl-2-butylimino-5-octoxy-1,3-benzothiazol-6-yl)acetamide

C25H41N3O2S — CID 10456287

IUPACN-(3-butyl-2-butylimino-5-octoxy-1,3-benzothiazol-6-yl)acetamide
SMILESCCCCCCCCOc1cc2c(cc1NC(C)=O)s/c(=N\CCCC)n2CCCC
InChIInChI=1S/C25H41N3O2S/c1-5-8-11-12-13-14-17-30-23-19-22-24(18-21(23)27-20(4)29)31-25(26-15-9-6-2)28(22)16-10-7-3/h18-19H,5-17H2,1-4H3,(H,27,29)/b26-25-
InChIKeyURVUZKQGBZPMMZ-QPLCGJKRSA-N
MW447.69 g/mol
LogP6.90
Rot. Bonds15

About N-(3-butyl-2-butylimino-5-octoxy-1,3-benzothiazol-6-yl)acetamide

N-(3-butyl-2-butylimino-5-octoxy-1,3-benzothiazol-6-yl)acetamide (PubChem CID 10456287) has the molecular formula C25H41N3O2S and a molecular weight of 447.69 g/mol. Its IUPAC name is N-(3-butyl-2-butylimino-5-octoxy-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

Compound NameN-(3-butyl-2-butylimino-5-octoxy-1,3-benzothiazol-6-yl)acetamide
PubChem CID10456287
Molecular FormulaC25H41N3O2S
Molecular Weight447.69 g/mol
Exact Mass447.29
IUPAC NameN-(3-butyl-2-butylimino-5-octoxy-1,3-benzothiazol-6-yl)acetamide
SMILESCCCCCCCCOc1cc2c(cc1NC(C)=O)s/c(=N\CCCC)n2CCCC
InChIInChI=1S/C25H41N3O2S/c1-5-8-11-12-13-14-17-30-23-19-22-24(18-21(23)27-20(4)29)31-25(26-15-9-6-2)28(22)16-10-7-3/h18-19H,5-17H2,1-4H3,(H,27,29)/b26-25-
InChIKeyURVUZKQGBZPMMZ-QPLCGJKRSA-N
XLogP6.90
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.69
LogP ≤ 56.90
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

N-[2-butylimino-3-[(4-chlorophenyl)methyl]-5-octoxy-1,3-benzothiazol-6-yl]acetamide
CID 21022266
N-(2,5-diheptoxy-4-iodophenyl)acetamide
CID 139913826
N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)pentanamide
CID 7540957
3-[6-hexadecoxy-2-(propan-2-ylidenehydrazinylidene)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 87808562
4-(3-acetamido-4-octoxyphenyl)benzoic acid
CID 22131797
N-[6-acetamido-3-benzyl-5-(3,5,5-trimethylhexoxy)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 10460384
N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 40508999
N-butyl-6-diazenyl-5-hexoxy-3-(1-phenoxypropan-2-yl)-1,3-benzothiazol-2-imine
CID 21022225
1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone
CID 101035610
2-(4-ethylpiperazin-1-yl)ethyl N-(2-heptoxyphenyl)carbamate
CID 3072265
1-(3-butyl-1,3-benzothiazol-2-ylidene)-3-methoxyurea
CID 54382119
5-amino-N-[5-[(5-amino-2-butoxybenzoyl)amino]-2,4-dioctoxyphenyl]-2-butoxybenzamide
CID 102030458

Frequently Asked Questions

What is the IUPAC name of N-(3-butyl-2-butylimino-5-octoxy-1,3-benzothiazol-6-yl)acetamide?
The IUPAC name of N-(3-butyl-2-butylimino-5-octoxy-1,3-benzothiazol-6-yl)acetamide (CID 10456287) is N-(3-butyl-2-butylimino-5-octoxy-1,3-benzothiazol-6-yl)acetamide.
What is the SMILES notation for N-(3-butyl-2-butylimino-5-octoxy-1,3-benzothiazol-6-yl)acetamide?
The canonical SMILES for N-(3-butyl-2-butylimino-5-octoxy-1,3-benzothiazol-6-yl)acetamide is CCCCCCCCOc1cc2c(cc1NC(C)=O)s/c(=N\CCCC)n2CCCC.
What is the InChIKey of N-(3-butyl-2-butylimino-5-octoxy-1,3-benzothiazol-6-yl)acetamide?
The InChIKey is URVUZKQGBZPMMZ-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H41N3O2S/c1-5-8-11-12-13-14-17-30-23-19-22-24(18-21(23)27-20(4)29)31-25(26-15-9-6-2)28(22)16-10-7-3/h18-19H,5-17H2,1-4H3,(H,27,29)/b26-25-.
What are the key properties of N-(3-butyl-2-butylimino-5-octoxy-1,3-benzothiazol-6-yl)acetamide?
N-(3-butyl-2-butylimino-5-octoxy-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 447.69 g/mol, XLogP of 6.90, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butyl-2-butylimino-5-octoxy-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 10456287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).