N'-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide

C19H23N5S2 — CID 10068681

IUPACN'-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide
SMILESCN1CCCC1CCNc1nc2ccc(/N=C(\N)c3cccs3)cc2s1
InChIInChI=1S/C19H23N5S2/c1-24-10-2-4-14(24)8-9-21-19-23-15-7-6-13(12-17(15)26-19)22-18(20)16-5-3-11-25-16/h3,5-7,11-12,14H,2,4,8-10H2,1H3,(H2,20,22)(H,21,23)
InChIKeyDTHJEOKOWDOEHO-UHFFFAOYSA-N
MW385.56 g/mol
LogP4.29
Rot. Bonds6

About N'-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide

N'-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide (PubChem CID 10068681) has the molecular formula C19H23N5S2 and a molecular weight of 385.56 g/mol. Its IUPAC name is N'-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide
PubChem CID10068681
Molecular FormulaC19H23N5S2
Molecular Weight385.56 g/mol
Exact Mass385.14
IUPAC NameN'-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide
SMILESCN1CCCC1CCNc1nc2ccc(/N=C(\N)c3cccs3)cc2s1
InChIInChI=1S/C19H23N5S2/c1-24-10-2-4-14(24)8-9-21-19-23-15-7-6-13(12-17(15)26-19)22-18(20)16-5-3-11-25-16/h3,5-7,11-12,14H,2,4,8-10H2,1H3,(H2,20,22)(H,21,23)
InChIKeyDTHJEOKOWDOEHO-UHFFFAOYSA-N
XLogP4.29
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[1-[2-(1-methylpiperidin-2-yl)ethyl]indol-5-yl]thiophene-2-carboximidamide
CID 24759031
N'-[1-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzazepin-7-yl]thiophene-2-carboximidamide;dihydrochloride
CID 90665100
N'-[1-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-2-oxo-3,4-dihydroquinolin-6-yl]thiophene-2-carboximidamide
CID 53391875
N'-[2-benzyl-1-[2-(1-methylpyrrolidin-2-yl)ethyl]indol-5-yl]thiophene-2-carboximidamide
CID 24758686
6-methoxy-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 106027416
N'-[3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4-methylsulfanylphenyl]thiophene-2-carboximidamide
CID 70165696
2-N-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-benzothiazole-2,6-diamine
CID 114515038
N'-[2-methyl-1-(2-pyrrolidin-1-ylethyl)indol-5-yl]thiophene-2-carboximidamide
CID 24758805
6-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-benzothiazol-2-amine
CID 114516288
N'-[4-[[amino(thiophen-2-yl)methylidene]amino]phenyl]thiophene-2-carboximidamide
CID 54405425
5-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 114138547
N'-[1-[3-(methylamino)propyl]-3,4-dihydro-2H-quinolin-6-yl]thiophene-2-carboximidamide;dihydrochloride
CID 57341332

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide?
The IUPAC name of N'-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide (CID 10068681) is N'-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide is CN1CCCC1CCNc1nc2ccc(/N=C(\N)c3cccs3)cc2s1.
What is the InChIKey of N'-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide?
The InChIKey is DTHJEOKOWDOEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5S2/c1-24-10-2-4-14(24)8-9-21-19-23-15-7-6-13(12-17(15)26-19)22-18(20)16-5-3-11-25-16/h3,5-7,11-12,14H,2,4,8-10H2,1H3,(H2,20,22)(H,21,23).
What are the key properties of N'-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide?
N'-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide has a molecular weight of 385.56 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-1,3-benzothiazol-6-yl]thiophene-2-carboximidamide is sourced from PubChem (CID 10068681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).