N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N',N'-dipropylpentanediamide

C20H30N4O2S — CID 56546359

IUPACN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N',N'-dipropylpentanediamide
SMILESCCCN(CCC)C(=O)CCCC(=O)NCCNc1nc2ccccc2s1
InChIInChI=1S/C20H30N4O2S/c1-3-14-24(15-4-2)19(26)11-7-10-18(25)21-12-13-22-20-23-16-8-5-6-9-17(16)27-20/h5-6,8-9H,3-4,7,10-15H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyWMXOKRRBOPZPQW-UHFFFAOYSA-N
MW390.55 g/mol
LogP3.64
Rot. Bonds12

About N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N',N'-dipropylpentanediamide

N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N',N'-dipropylpentanediamide (PubChem CID 56546359) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N',N'-dipropylpentanediamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N',N'-dipropylpentanediamide
PubChem CID56546359
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N',N'-dipropylpentanediamide
SMILESCCCN(CCC)C(=O)CCCC(=O)NCCNc1nc2ccccc2s1
InChIInChI=1S/C20H30N4O2S/c1-3-14-24(15-4-2)19(26)11-7-10-18(25)21-12-13-22-20-23-16-8-5-6-9-17(16)27-20/h5-6,8-9H,3-4,7,10-15H2,1-2H3,(H,21,25)(H,22,23)
InChIKeyWMXOKRRBOPZPQW-UHFFFAOYSA-N
XLogP3.64
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.64
H-Bond Donors ≤ 52
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-(1,3-benzothiazol-2-ylamino)ethyl]butanamide
CID 55601271
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide
CID 47165966
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide
CID 120703645
4-(1,3-benzothiazol-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylbutanamide
CID 55864180
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanamide
CID 55853602
(2S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-ethoxypropanamide
CID 94809192
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-methyl-3-pyridinyl)acetamide
CID 51089603
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-[butyl(methyl)amino]-5-chloropyrimidine-4-carboxamide
CID 47065523
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 55635604
N-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-propylethane-1,2-diamine
CID 103721021
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111150865
N-(5,6-difluoro-1,3-benzothiazol-2-yl)-N',N'-dipropylpentanediamide
CID 56538986

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N',N'-dipropylpentanediamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N',N'-dipropylpentanediamide (CID 56546359) is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N',N'-dipropylpentanediamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N',N'-dipropylpentanediamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N',N'-dipropylpentanediamide is CCCN(CCC)C(=O)CCCC(=O)NCCNc1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N',N'-dipropylpentanediamide?
The InChIKey is WMXOKRRBOPZPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-3-14-24(15-4-2)19(26)11-7-10-18(25)21-12-13-22-20-23-16-8-5-6-9-17(16)27-20/h5-6,8-9H,3-4,7,10-15H2,1-2H3,(H,21,25)(H,22,23).
What are the key properties of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N',N'-dipropylpentanediamide?
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N',N'-dipropylpentanediamide has a molecular weight of 390.55 g/mol, XLogP of 3.64, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N',N'-dipropylpentanediamide is sourced from PubChem (CID 56546359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).