N-[4-[5-(pentylcarbamoylamino)pentoxy]-1,3-benzothiazol-2-yl]acetamide

C20H30N4O3S — CID 66556970

IUPACN-[4-[5-(pentylcarbamoylamino)pentoxy]-1,3-benzothiazol-2-yl]acetamide
SMILESCCCCCNC(=O)NCCCCCOc1cccc2sc(NC(C)=O)nc12
InChIInChI=1S/C20H30N4O3S/c1-3-4-6-12-21-19(26)22-13-7-5-8-14-27-16-10-9-11-17-18(16)24-20(28-17)23-15(2)25/h9-11H,3-8,12-14H2,1-2H3,(H2,21,22,26)(H,23,24,25)
InChIKeyUIUUKMBZAMRMGG-UHFFFAOYSA-N
MW406.55 g/mol
LogP4.29
Rot. Bonds12

About N-[4-[5-(pentylcarbamoylamino)pentoxy]-1,3-benzothiazol-2-yl]acetamide

N-[4-[5-(pentylcarbamoylamino)pentoxy]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 66556970) has the molecular formula C20H30N4O3S and a molecular weight of 406.55 g/mol. Its IUPAC name is N-[4-[5-(pentylcarbamoylamino)pentoxy]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[5-(pentylcarbamoylamino)pentoxy]-1,3-benzothiazol-2-yl]acetamide
PubChem CID66556970
Molecular FormulaC20H30N4O3S
Molecular Weight406.55 g/mol
Exact Mass406.20
IUPAC NameN-[4-[5-(pentylcarbamoylamino)pentoxy]-1,3-benzothiazol-2-yl]acetamide
SMILESCCCCCNC(=O)NCCCCCOc1cccc2sc(NC(C)=O)nc12
InChIInChI=1S/C20H30N4O3S/c1-3-4-6-12-21-19(26)22-13-7-5-8-14-27-16-10-9-11-17-18(16)24-20(28-17)23-15(2)25/h9-11H,3-8,12-14H2,1-2H3,(H2,21,22,26)(H,23,24,25)
InChIKeyUIUUKMBZAMRMGG-UHFFFAOYSA-N
XLogP4.29
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.55
LogP ≤ 54.29
H-Bond Donors ≤ 53
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-[4-[5-(pentylcarbamoylamino)pentoxy]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[4-[5-(pentylcarbamoylamino)pentoxy]-1,3-benzothiazol-2-yl]acetamide (CID 66556970) is N-[4-[5-(pentylcarbamoylamino)pentoxy]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[4-[5-(pentylcarbamoylamino)pentoxy]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[4-[5-(pentylcarbamoylamino)pentoxy]-1,3-benzothiazol-2-yl]acetamide is CCCCCNC(=O)NCCCCCOc1cccc2sc(NC(C)=O)nc12.
What is the InChIKey of N-[4-[5-(pentylcarbamoylamino)pentoxy]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is UIUUKMBZAMRMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S/c1-3-4-6-12-21-19(26)22-13-7-5-8-14-27-16-10-9-11-17-18(16)24-20(28-17)23-15(2)25/h9-11H,3-8,12-14H2,1-2H3,(H2,21,22,26)(H,23,24,25).
What are the key properties of N-[4-[5-(pentylcarbamoylamino)pentoxy]-1,3-benzothiazol-2-yl]acetamide?
N-[4-[5-(pentylcarbamoylamino)pentoxy]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 406.55 g/mol, XLogP of 4.29, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(pentylcarbamoylamino)pentoxy]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 66556970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).