N-methyl-5-[(E)-4-[6-(3-methylpentyl)-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]pyridin-2-amine

C23H25N3S — CID 166919642

IUPACN-methyl-5-[(E)-4-[6-(3-methylpentyl)-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]pyridin-2-amine
SMILESCCC(C)CCc1ccc2nc(/C=C/C#Cc3ccc(NC)nc3)sc2c1
InChIInChI=1S/C23H25N3S/c1-4-17(2)9-10-18-11-13-20-21(15-18)27-23(26-20)8-6-5-7-19-12-14-22(24-3)25-16-19/h6,8,11-17H,4,9-10H2,1-3H3,(H,24,25)/b8-6+
InChIKeyVNSVQBCRTQOXEO-SOFGYWHQSA-N
MW375.54 g/mol
LogP5.78
Rot. Bonds6

About N-methyl-5-[(E)-4-[6-(3-methylpentyl)-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]pyridin-2-amine

N-methyl-5-[(E)-4-[6-(3-methylpentyl)-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]pyridin-2-amine (PubChem CID 166919642) has the molecular formula C23H25N3S and a molecular weight of 375.54 g/mol. Its IUPAC name is N-methyl-5-[(E)-4-[6-(3-methylpentyl)-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]pyridin-2-amine.

Molecular Properties

Compound NameN-methyl-5-[(E)-4-[6-(3-methylpentyl)-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]pyridin-2-amine
PubChem CID166919642
Molecular FormulaC23H25N3S
Molecular Weight375.54 g/mol
Exact Mass375.18
IUPAC NameN-methyl-5-[(E)-4-[6-(3-methylpentyl)-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]pyridin-2-amine
SMILESCCC(C)CCc1ccc2nc(/C=C/C#Cc3ccc(NC)nc3)sc2c1
InChIInChI=1S/C23H25N3S/c1-4-17(2)9-10-18-11-13-20-21(15-18)27-23(26-20)8-6-5-7-19-12-14-22(24-3)25-16-19/h6,8,11-17H,4,9-10H2,1-3H3,(H,24,25)/b8-6+
InChIKeyVNSVQBCRTQOXEO-SOFGYWHQSA-N
XLogP5.78
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.54
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-methyl-5-[(E)-4-[6-(3-methylpentyl)-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]pyridin-2-amine with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[6-(methylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol
CID 123882376
5-[(E)-4-(6-methyl-1,3-benzothiazol-2-yl)but-3-en-1-ynyl]pyridin-2-amine
CID 118334817
tert-butyl N-methyl-N-[5-[(E)-4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamate
CID 90340197
2-[4-[6-(dimethylamino)-3-pyridinyl]but-1-en-3-ynyl]-1,3-benzothiazol-6-ol
CID 123478510
1-[[2-[(E)-4-(6-ethyl-3-pyridinyl)but-1-en-3-ynyl]-1,3-benzothiazol-6-yl]oxy]-3-fluoropropan-2-ol
CID 159944222
methyl-[5-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamic acid
CID 175933107
5-butyl-N-methylpyridin-2-amine
CID 139696772
N-methyl-5-propylpyridin-2-amine
CID 88974517
N-methyl-5-(2-methylpentoxymethyl)pyridin-2-amine
CID 103285298
N-methyl-5-[2-([1,3]thiazolo[4,5-b]pyridin-2-yl)ethynyl]pyridin-2-amine
CID 58362612
5-[2-(5-fluoro-[1,3]thiazolo[5,4-b]pyridin-2-yl)ethynyl]-N-methylpyridin-2-amine
CID 58362477
(2S)-1-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol
CID 146253145

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[(E)-4-[6-(3-methylpentyl)-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]pyridin-2-amine?
The IUPAC name of N-methyl-5-[(E)-4-[6-(3-methylpentyl)-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]pyridin-2-amine (CID 166919642) is N-methyl-5-[(E)-4-[6-(3-methylpentyl)-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]pyridin-2-amine.
What is the SMILES notation for N-methyl-5-[(E)-4-[6-(3-methylpentyl)-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]pyridin-2-amine?
The canonical SMILES for N-methyl-5-[(E)-4-[6-(3-methylpentyl)-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]pyridin-2-amine is CCC(C)CCc1ccc2nc(/C=C/C#Cc3ccc(NC)nc3)sc2c1.
What is the InChIKey of N-methyl-5-[(E)-4-[6-(3-methylpentyl)-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]pyridin-2-amine?
The InChIKey is VNSVQBCRTQOXEO-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H25N3S/c1-4-17(2)9-10-18-11-13-20-21(15-18)27-23(26-20)8-6-5-7-19-12-14-22(24-3)25-16-19/h6,8,11-17H,4,9-10H2,1-3H3,(H,24,25)/b8-6+.
What are the key properties of N-methyl-5-[(E)-4-[6-(3-methylpentyl)-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]pyridin-2-amine?
N-methyl-5-[(E)-4-[6-(3-methylpentyl)-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]pyridin-2-amine has a molecular weight of 375.54 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[(E)-4-[6-(3-methylpentyl)-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]pyridin-2-amine is sourced from PubChem (CID 166919642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).